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Summary Geometry Related PDB entries

NK0

Summary

Name:	3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
Formula:	C25 H23 N5 O2
Formal charge:	0
Formula weight:	425.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
OpenEye OEToolkits	1.7.2	N-cyclopropyl-4-methyl-3-[[5-methyl-6-(phenylcarbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)c5ccccc5
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5
SMILES	CACTVS	3.370	Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4)C)C(=O)NC5CC5
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4)C)C(=O)NC5CC5
InChI	InChI	1.03	InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)
InChIKey	InChI	1.03	CQPNJQRTSADQCI-UHFFFAOYSA-N

248335

PDB entries from 2026-01-28

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