trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

C32H33FN6O — CID 118308973

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308973) has the molecular formula C32H33FN6O and a molecular weight of 536.66 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118308973
• Molecular Formula: C32H33FN6O
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.27
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
• InChI: InChI=1S/C32H33FN6O/c33-24-7-11-26(12-8-24)39-20-29(23-5-9-25(10-6-23)38-17-13-22(19-34)14-18-38)30(37-39)27-3-1-2-4-28(27)31(40)36-32(21-35)15-16-32/h5-12,20,22,27-28H,1-4,13-18H2,(H,36,40)/t27-,28-/m1/s1
• InChIKey: LAZVIAQPIVYFGV-VSGBNLITSA-N
• XLogP: 5.86
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308973) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is LAZVIAQPIVYFGV-VSGBNLITSA-N. The full InChI is InChI=1S/C32H33FN6O/c33-24-7-11-26(12-8-24)39-20-29(23-5-9-25(10-6-23)38-17-13-22(19-34)14-18-38)30(37-39)27-3-1-2-4-28(27)31(40)36-32(21-35)15-16-32/h5-12,20,22,27-28H,1-4,13-18H2,(H,36,40)/t27-,28-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).