N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

C33H46FN7O3S — CID 175433127

About N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (PubChem CID 175433127) has the molecular formula C33H46FN7O3S and a molecular weight of 639.84 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
• PubChem CID: 175433127
• Molecular Formula: C33H46FN7O3S
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.34
• IUPAC Name: N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-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)nc1F
• InChI: InChI=1S/C33H46FN7O3S/c1-21-28(22(2)40-39-21)25-15-16-27(36-31(25)34)37-33(43)30(29(23-11-6-4-7-12-23)24-13-8-5-9-14-24)38-32(42)26-17-18-35-41(26)19-10-20-45(3)44/h15-18,23-24,29-30H,4-14,19-20H2,1-3H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-,45?/m0/s1
• InChIKey: IDDOZJSTXPJYON-UNTRKWSNSA-N
• XLogP: 5.71
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (CID 175433127) is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-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)nc1F.

What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The InChIKey is IDDOZJSTXPJYON-UNTRKWSNSA-N. The full InChI is InChI=1S/C33H46FN7O3S/c1-21-28(22(2)40-39-21)25-15-16-27(36-31(25)34)37-33(43)30(29(23-11-6-4-7-12-23)24-13-8-5-9-14-24)38-32(42)26-17-18-35-41(26)19-10-20-45(3)44/h15-18,23-24,29-30H,4-14,19-20H2,1-3H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-,45?/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 175433127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).