N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide

C33H49N5O4 — CID 129226285

About N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 129226285) has the molecular formula C33H49N5O4 and a molecular weight of 579.79 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
• PubChem CID: 129226285
• Molecular Formula: C33H49N5O4
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.38
• IUPAC Name: N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)NC2CCC2)nn1C1CCCC1
• InChI: InChI=1S/C33H49N5O4/c1-22-10-7-11-23(2)37(22)19-18-25(20-31(39)34-24-12-8-13-24)35-33(40)27-21-28(38(36-27)26-14-5-6-15-26)32-29(41-3)16-9-17-30(32)42-4/h9,16-17,21-26H,5-8,10-15,18-20H2,1-4H3,(H,34,39)(H,35,40)/t22?,23?,25-/m0/s1
• InChIKey: KHKIXFHMNAKDPF-RVMZIBIISA-N
• XLogP: 5.49
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide (CID 129226285) is N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)NC2CCC2)nn1C1CCCC1.

What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

The InChIKey is KHKIXFHMNAKDPF-RVMZIBIISA-N. The full InChI is InChI=1S/C33H49N5O4/c1-22-10-7-11-23(2)37(22)19-18-25(20-31(39)34-24-12-8-13-24)35-33(40)27-21-28(38(36-27)26-14-5-6-15-26)32-29(41-3)16-9-17-30(32)42-4/h9,16-17,21-26H,5-8,10-15,18-20H2,1-4H3,(H,34,39)(H,35,40)/t22?,23?,25-/m0/s1.

What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide?

N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 579.79 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129226285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).