N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C26H24ClFN6O3 — CID 129164681

About N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 129164681) has the molecular formula C26H24ClFN6O3 and a molecular weight of 522.97 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
• PubChem CID: 129164681
• Molecular Formula: C26H24ClFN6O3
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
• SMILES: N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C26H24ClFN6O3/c27-20-11-17(3-8-23(20)37-14-16-1-2-16)12-21(25(36)32-26(15-29)9-10-26)31-24(35)22-13-30-34(33-22)19-6-4-18(28)5-7-19/h3-8,11,13,16,21H,1-2,9-10,12,14H2,(H,31,35)(H,32,36)/t21-/m0/s1
• InChIKey: WMNYWLWVIOVLGE-NRFANRHFSA-N
• XLogP: 3.36
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?

The IUPAC name of N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 129164681) is N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.

What is the InChIKey of N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?

The InChIKey is WMNYWLWVIOVLGE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClFN6O3/c27-20-11-17(3-8-23(20)37-14-16-1-2-16)12-21(25(36)32-26(15-29)9-10-26)31-24(35)22-13-30-34(33-22)19-6-4-18(28)5-7-19/h3-8,11,13,16,21H,1-2,9-10,12,14H2,(H,31,35)(H,32,36)/t21-/m0/s1.

What are the key properties of N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?

N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 522.97 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).