N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide

C22H16ClF4N7O3 — CID 129164665

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIInChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1
InChIKeyBOVUCBVHLWEVEP-HNNXBMFYSA-N
MW537.86 g/mol
LogP2.87
Rot. Bonds8

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide (PubChem CID 129164665) has the molecular formula C22H16ClF4N7O3 and a molecular weight of 537.86 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide
PubChem CID129164665
Molecular FormulaC22H16ClF4N7O3
Molecular Weight537.86 g/mol
Exact Mass537.09
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIInChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1
InChIKeyBOVUCBVHLWEVEP-HNNXBMFYSA-N
XLogP2.87
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.86
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(6-fluoro-3-pyridinyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide (CID 129164665) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-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-(6-fluoro-3-pyridinyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide?
The InChIKey is BOVUCBVHLWEVEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/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-(6-fluoro-3-pyridinyl)triazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(6-fluoro-3-pyridinyl)triazole-4-carboxamide has a molecular weight of 537.86 g/mol, XLogP of 2.87, 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-(6-fluoro-3-pyridinyl)triazole-4-carboxamide is sourced from PubChem (CID 129164665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).