1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C25H27F3N6O2 — CID 163814776

About 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 163814776) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
• PubChem CID: 163814776
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
• SMILES: N#CC1C2C[C@@H](NCc3ccccc3CC(F)(F)F)CC[C@@]12n1cc(C(N)=O)c(NC(=O)C2CC2)n1
• InChI: InChI=1S/C25H27F3N6O2/c26-25(27,28)10-15-3-1-2-4-16(15)12-31-17-7-8-24(19(9-17)20(24)11-29)34-13-18(21(30)35)22(33-34)32-23(36)14-5-6-14/h1-4,13-14,17,19-20,31H,5-10,12H2,(H2,30,35)(H,32,33,36)/t17-,19?,20?,24-/m0/s1
• InChIKey: NQIWZBWKKYQLNQ-ZQHOLHKESA-N
• XLogP: 3.24
• TPSA: 125.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The IUPAC name of 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 163814776) is 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is N#CC1C2C[C@@H](NCc3ccccc3CC(F)(F)F)CC[C@@]12n1cc(C(N)=O)c(NC(=O)C2CC2)n1.

What is the InChIKey of 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The InChIKey is NQIWZBWKKYQLNQ-ZQHOLHKESA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)10-15-3-1-2-4-16(15)12-31-17-7-8-24(19(9-17)20(24)11-29)34-13-18(21(30)35)22(33-34)32-23(36)14-5-6-14/h1-4,13-14,17,19-20,31H,5-10,12H2,(H2,30,35)(H,32,33,36)/t17-,19?,20?,24-/m0/s1.

What are the key properties of 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-7-cyano-4-[[2-(2,2,2-trifluoroethyl)phenyl]methylamino]-1-bicyclo[4.1.0]heptanyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 163814776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).