N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

C34H48N6O3S — CID 175433038

About N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (PubChem CID 175433038) has the molecular formula C34H48N6O3S and a molecular weight of 620.86 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
• PubChem CID: 175433038
• Molecular Formula: C34H48N6O3S
• Molecular Weight: 620.86 g/mol
• Exact Mass: 620.35
• IUPAC Name: N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCCS(C)=O)C(C2CCCCC2)C2CCCCC2)cc1
• InChI: InChI=1S/C34H48N6O3S/c1-23-30(24(2)39-38-23)27-15-17-28(18-16-27)36-34(42)32(31(25-11-6-4-7-12-25)26-13-8-5-9-14-26)37-33(41)29-19-20-35-40(29)21-10-22-44(3)43/h15-20,25-26,31-32H,4-14,21-22H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t32-,44?/m0/s1
• InChIKey: NVHDJBAQUSFSNH-UJBMNDQASA-N
• XLogP: 6.17
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (CID 175433038) is N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCCS(C)=O)C(C2CCCCC2)C2CCCCC2)cc1.

What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The InChIKey is NVHDJBAQUSFSNH-UJBMNDQASA-N. The full InChI is InChI=1S/C34H48N6O3S/c1-23-30(24(2)39-38-23)27-15-17-28(18-16-27)36-34(42)32(31(25-11-6-4-7-12-25)26-13-8-5-9-14-26)37-33(41)29-19-20-35-40(29)21-10-22-44(3)43/h15-20,25-26,31-32H,4-14,21-22H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t32-,44?/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide has a molecular weight of 620.86 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 175433038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).