N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide

C22H17ClF3N7O3 — CID 129164702

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccncc3)n2)CC1
InChIInChI=1S/C22H17ClF3N7O3/c23-15-9-13(1-2-18(15)36-22(24,25)26)10-16(20(35)31-21(12-27)5-6-21)30-19(34)17-11-29-33(32-17)14-3-7-28-8-4-14/h1-4,7-9,11,16H,5-6,10H2,(H,30,34)(H,31,35)/t16-/m0/s1
InChIKeyHOICVYBFFXXBGR-INIZCTEOSA-N
MW519.87 g/mol
LogP2.73
Rot. Bonds8

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide (PubChem CID 129164702) has the molecular formula C22H17ClF3N7O3 and a molecular weight of 519.87 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide
PubChem CID129164702
Molecular FormulaC22H17ClF3N7O3
Molecular Weight519.87 g/mol
Exact Mass519.10
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccncc3)n2)CC1
InChIInChI=1S/C22H17ClF3N7O3/c23-15-9-13(1-2-18(15)36-22(24,25)26)10-16(20(35)31-21(12-27)5-6-21)30-19(34)17-11-29-33(32-17)14-3-7-28-8-4-14/h1-4,7-9,11,16H,5-6,10H2,(H,30,34)(H,31,35)/t16-/m0/s1
InChIKeyHOICVYBFFXXBGR-INIZCTEOSA-N
XLogP2.73
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.87
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide (CID 129164702) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccncc3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is HOICVYBFFXXBGR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF3N7O3/c23-15-9-13(1-2-18(15)36-22(24,25)26)10-16(20(35)31-21(12-27)5-6-21)30-19(34)17-11-29-33(32-17)14-3-7-28-8-4-14/h1-4,7-9,11,16H,5-6,10H2,(H,30,34)(H,31,35)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 519.87 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 129164702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).