N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide

C32H48FN7O4S — CID 170085828

About N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide

N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 170085828) has the molecular formula C32H48FN7O4S and a molecular weight of 645.85 g/mol. Its IUPAC name is N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
• PubChem CID: 170085828
• Molecular Formula: C32H48FN7O4S
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.35
• IUPAC Name: N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
• SMILES: COCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)c(F)n1)C1CCC(C)CC1
• InChI: InChI=1S/C32H48FN7O4S/c1-21-8-10-24(11-9-21)29(37-31(41)26-14-15-34-39(26)16-17-43-4)32(42)36-27-13-12-25(30(33)35-27)28-22(2)38-40(23(28)3)20-44-18-19-45(5,6)7/h12-15,21,24,29H,8-11,16-20H2,1-7H3,(H,37,41)(H,35,36,42)/t21?,24?,29-/m0/s1
• InChIKey: BIWRDLVTNLJLNY-QGWLYYQKSA-N
• XLogP: 4.78
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide (CID 170085828) is N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide is COCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)c(F)n1)C1CCC(C)CC1.

What is the InChIKey of N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

The InChIKey is BIWRDLVTNLJLNY-QGWLYYQKSA-N. The full InChI is InChI=1S/C32H48FN7O4S/c1-21-8-10-24(11-9-21)29(37-31(41)26-14-15-34-39(26)16-17-43-4)32(42)36-27-13-12-25(30(33)35-27)28-22(2)38-40(23(28)3)20-44-18-19-45(5,6)7/h12-15,21,24,29H,8-11,16-20H2,1-7H3,(H,37,41)(H,35,36,42)/t21?,24?,29-/m0/s1.

What are the key properties of N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide?

N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 645.85 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170085828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).