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

C22H17ClF3N7O3 — CID 129164701

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-3-yltriazole-4-carboxamide (PubChem CID 129164701) 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-3-yltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-3-yltriazole-4-carboxamide
• PubChem CID: 129164701
• Molecular Formula: C22H17ClF3N7O3
• Molecular Weight: 519.87 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-3-yltriazole-4-carboxamide
• SMILES: N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1
• InChI: InChI=1S/C22H17ClF3N7O3/c23-15-8-13(3-4-18(15)36-22(24,25)26)9-16(20(35)31-21(12-27)5-6-21)30-19(34)17-11-29-33(32-17)14-2-1-7-28-10-14/h1-4,7-8,10-11,16H,5-6,9H2,(H,30,34)(H,31,35)/t16-/m0/s1
• InChIKey: LWKXXMIGWXDPTM-INIZCTEOSA-N
• XLogP: 2.73
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.87
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-3-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-3-yltriazole-4-carboxamide (CID 129164701) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-3-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-3-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-3-yltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)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-3-yltriazole-4-carboxamide?

The InChIKey is LWKXXMIGWXDPTM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF3N7O3/c23-15-8-13(3-4-18(15)36-22(24,25)26)9-16(20(35)31-21(12-27)5-6-21)30-19(34)17-11-29-33(32-17)14-2-1-7-28-10-14/h1-4,7-8,10-11,16H,5-6,9H2,(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-3-yltriazole-4-carboxamide?

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyridin-3-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-3-yltriazole-4-carboxamide is sourced from PubChem (CID 129164701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).