N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide

C31H31FN6O2 — CID 167017755

About N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 167017755) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 167017755
• Molecular Formula: C31H31FN6O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• SMILES: C=C(/C=C\C=C/C)[C@@H]1[C@@H](NC(=O)c2ccn(C)n2)C(C)(C)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C31H31FN6O2/c1-6-7-8-9-20(2)27-28(34-29(39)25-16-17-36(5)35-25)31(3,4)30(40)37(27)24-14-15-26-21(18-24)19-33-38(26)23-12-10-22(32)11-13-23/h6-19,27-28H,2H2,1,3-5H3,(H,34,39)/b7-6-,9-8-/t27-,28-/m1/s1
• InChIKey: SDXDIOCHJNLVCB-WYXNIHNBSA-N
• XLogP: 5.13
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (CID 167017755) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is C=C(/C=C\C=C/C)[C@@H]1[C@@H](NC(=O)c2ccn(C)n2)C(C)(C)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.

What is the InChIKey of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?

The InChIKey is SDXDIOCHJNLVCB-WYXNIHNBSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-6-7-8-9-20(2)27-28(34-29(39)25-16-17-36(5)35-25)31(3,4)30(40)37(27)24-14-15-26-21(18-24)19-33-38(26)23-12-10-22(32)11-13-23/h6-19,27-28H,2H2,1,3-5H3,(H,34,39)/b7-6-,9-8-/t27-,28-/m1/s1.

What are the key properties of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167017755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).