N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C24H28F2N6O2 — CID 156779252

About N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779252) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 156779252
• Molecular Formula: C24H28F2N6O2
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2CCCC(F)(F)C2)cc1
• InChI: InChI=1S/C24H28F2N6O2/c1-14-20(15(2)31-30-14)16-6-8-18(9-7-16)28-23(34)21(17-5-4-11-24(25,26)13-17)29-22(33)19-10-12-27-32(19)3/h6-10,12,17,21H,4-5,11,13H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t17-,21-/m0/s1
• InChIKey: UYPHMKUURDQBCP-UWJYYQICSA-N
• XLogP: 3.99
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 156779252) is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2CCCC(F)(F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is UYPHMKUURDQBCP-UWJYYQICSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14-20(15(2)31-30-14)16-6-8-18(9-7-16)28-23(34)21(17-5-4-11-24(25,26)13-17)29-22(33)19-10-12-27-32(19)3/h6-10,12,17,21H,4-5,11,13H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t17-,21-/m0/s1.

What are the key properties of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).