N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide

C36H35ClF2N10O2 — CID 162572956

About N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide

N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide (PubChem CID 162572956) has the molecular formula C36H35ClF2N10O2 and a molecular weight of 713.19 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide
• PubChem CID: 162572956
• Molecular Formula: C36H35ClF2N10O2
• Molecular Weight: 713.19 g/mol
• Exact Mass: 712.26
• IUPAC Name: N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide
• SMILES: CC(C)(C)C#C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@@]2(c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C[C@@H]2NC(=O)C2CC2)C1=O
• InChI: InChI=1S/C36H35ClF2N10O2/c1-34(2,3)14-15-35(22-8-6-20(7-9-22)26-18-42-49(46-26)24-11-12-24)32(51)47(33(40)45-35)36(17-28(36)44-31(50)21-4-5-21)23-10-13-25(37)27(16-23)48-30(29(38)39)41-19-43-48/h6-10,13,16,18-19,21,24,28-29H,4-5,11-12,17H2,1-3H3,(H2,40,45)(H,44,50)/t28-,35+,36+/m0/s1
• InChIKey: NXCKYBDWCINXJC-QXAPNINMSA-N
• XLogP: 5.05
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.19
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide (CID 162572956) is N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide is CC(C)(C)C#C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@@]2(c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C[C@@H]2NC(=O)C2CC2)C1=O.

What is the InChIKey of N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide?

The InChIKey is NXCKYBDWCINXJC-QXAPNINMSA-N. The full InChI is InChI=1S/C36H35ClF2N10O2/c1-34(2,3)14-15-35(22-8-6-20(7-9-22)26-18-42-49(46-26)24-11-12-24)32(51)47(33(40)45-35)36(17-28(36)44-31(50)21-4-5-21)23-10-13-25(37)27(16-23)48-30(29(38)39)41-19-43-48/h6-10,13,16,18-19,21,24,28-29H,4-5,11-12,17H2,1-3H3,(H2,40,45)(H,44,50)/t28-,35+,36+/m0/s1.

What are the key properties of N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide?

N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide has a molecular weight of 713.19 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl]cyclopropanecarboxamide is sourced from PubChem (CID 162572956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).