N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C32H42F3N5O2 — CID 129226556

About N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226556) has the molecular formula C32H42F3N5O2 and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 129226556
• Molecular Formula: C32H42F3N5O2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.33
• IUPAC Name: N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: O=C(C[C@H](CCN1CC2CCC1CC2)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
• InChI: InChI=1S/C32H42F3N5O2/c33-32(34,35)27-11-4-3-10-26(27)29-19-28(38-40(29)25-8-1-2-9-25)31(42)37-23(18-30(41)36-22-6-5-7-22)16-17-39-20-21-12-14-24(39)15-13-21/h3-4,10-11,19,21-25H,1-2,5-9,12-18,20H2,(H,36,41)(H,37,42)/t21?,23-,24?/m0/s1
• InChIKey: TVAPEESCNCJAHE-RZMWZJFBSA-N
• XLogP: 6.11
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226556) is N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(C[C@H](CCN1CC2CCC1CC2)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1.

What is the InChIKey of N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is TVAPEESCNCJAHE-RZMWZJFBSA-N. The full InChI is InChI=1S/C32H42F3N5O2/c33-32(34,35)27-11-4-3-10-26(27)29-19-28(38-40(29)25-8-1-2-9-25)31(42)37-23(18-30(41)36-22-6-5-7-22)16-17-39-20-21-12-14-24(39)15-13-21/h3-4,10-11,19,21-25H,1-2,5-9,12-18,20H2,(H,36,41)(H,37,42)/t21?,23-,24?/m0/s1.

What are the key properties of N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).