(2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane

C31H47FN4OS — CID 143965333

About (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane

(2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane (PubChem CID 143965333) has the molecular formula C31H47FN4OS and a molecular weight of 542.81 g/mol. Its IUPAC name is (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane.

Molecular Properties

• Compound Name: (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane
• PubChem CID: 143965333
• Molecular Formula: C31H47FN4OS
• Molecular Weight: 542.81 g/mol
• Exact Mass: 542.35
• IUPAC Name: (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane
• SMILES: C=Cc1c(C(=C\C)/C(=C\CC)NC(CC)c2ccnc(S(C)=O)c2)cnn1C1CCC(C)(F)CC1.CCC
• InChI: InChI=1S/C28H39FN4OS.C3H8/c1-7-11-25(32-24(9-3)20-14-17-30-27(18-20)35(6)34)22(8-2)23-19-31-33(26(23)10-4)21-12-15-28(5,29)16-13-21;1-3-2/h8,10-11,14,17-19,21,24,32H,4,7,9,12-13,15-16H2,1-3,5-6H3;3H2,1-2H3/b22-8+,25-11+
• InChIKey: IIYIGQJEBGNCBQ-CCTLZGTKSA-N
• XLogP: 8.36
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.81
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane?

The IUPAC name of (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane (CID 143965333) is (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane.

What is the SMILES notation for (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane?

The canonical SMILES for (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane is C=Cc1c(C(=C\C)/C(=C\CC)NC(CC)c2ccnc(S(C)=O)c2)cnn1C1CCC(C)(F)CC1.CCC.

What is the InChIKey of (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane?

The InChIKey is IIYIGQJEBGNCBQ-CCTLZGTKSA-N. The full InChI is InChI=1S/C28H39FN4OS.C3H8/c1-7-11-25(32-24(9-3)20-14-17-30-27(18-20)35(6)34)22(8-2)23-19-31-33(26(23)10-4)21-12-15-28(5,29)16-13-21;1-3-2/h8,10-11,14,17-19,21,24,32H,4,7,9,12-13,15-16H2,1-3,5-6H3;3H2,1-2H3/b22-8+,25-11+;.

What are the key properties of (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane?

(2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane has a molecular weight of 542.81 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-3-[5-ethenyl-1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-N-[1-(2-methylsulfinyl-4-pyridinyl)propyl]hepta-2,4-dien-4-amine;propane is sourced from PubChem (CID 143965333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).