N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide

C31H43F2N5O2 — CID 129226324

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226324) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 129226324
• Molecular Formula: C31H43F2N5O2
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide
• SMILES: CC(F)(F)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
• InChI: InChI=1S/C31H43F2N5O2/c1-31(32,33)26-15-6-5-14-25(26)28-21-27(36-38(28)24-12-3-4-13-24)30(40)35-23(16-19-37-17-7-2-8-18-37)20-29(39)34-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,34,39)(H,35,40)/t23-/m0/s1
• InChIKey: FXBLRKJCYSRWFG-QHCPKHFHSA-N
• XLogP: 5.81
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide (CID 129226324) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide is CC(F)(F)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.

What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is FXBLRKJCYSRWFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H43F2N5O2/c1-31(32,33)26-15-6-5-14-25(26)28-21-27(36-38(28)24-12-3-4-13-24)30(40)35-23(16-19-37-17-7-2-8-18-37)20-29(39)34-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,34,39)(H,35,40)/t23-/m0/s1.

What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide?

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 555.71 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).