N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H36F2N6O2 — CID 156779271

About N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 156779271) has the molecular formula C28H36F2N6O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 156779271
• Molecular Formula: C28H36F2N6O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.29
• IUPAC Name: N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)[C@@H]2CC(C)(C)CCC2(F)F)cc1
• InChI: InChI=1S/C28H36F2N6O2/c1-16(2)36-22(11-14-31-36)25(37)33-24(21-15-27(5,6)12-13-28(21,29)30)26(38)32-20-9-7-19(8-10-20)23-17(3)34-35-18(23)4/h7-11,14,16,21,24H,12-13,15H2,1-6H3,(H,32,38)(H,33,37)(H,34,35)/t21-,24-/m0/s1
• InChIKey: BHYIAXQEBUAIQJ-URXFXBBRSA-N
• XLogP: 5.67
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 156779271) is N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)[C@@H]2CC(C)(C)CCC2(F)F)cc1.

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

The InChIKey is BHYIAXQEBUAIQJ-URXFXBBRSA-N. The full InChI is InChI=1S/C28H36F2N6O2/c1-16(2)36-22(11-14-31-36)25(37)33-24(21-15-27(5,6)12-13-28(21,29)30)26(38)32-20-9-7-19(8-10-20)23-17(3)34-35-18(23)4/h7-11,14,16,21,24H,12-13,15H2,1-6H3,(H,32,38)(H,33,37)(H,34,35)/t21-,24-/m0/s1.

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

N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 156779271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).