4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid

C29H31F2N3O5 — CID 90826485

IUPAC4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid
SMILESCCC(C)=C(C=C(C)C(=O)O)c1ccn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1F
InChIInChI=1S/C29H31F2N3O5/c1-8-16(2)21(15-17(3)27(36)37)20-13-14-34-25(23(20)31)22(24(32-34)18-9-11-19(30)12-10-18)26(35)33(7)28(38)39-29(4,5)6/h9-15H,8H2,1-7H3,(H,36,37)
InChIKeyOOBOHTGTIMWRAW-UHFFFAOYSA-N
MW539.58 g/mol
LogP6.50
Rot. Bonds6

About 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid

4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid (PubChem CID 90826485) has the molecular formula C29H31F2N3O5 and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid
PubChem CID90826485
Molecular FormulaC29H31F2N3O5
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid
SMILESCCC(C)=C(C=C(C)C(=O)O)c1ccn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1F
InChIInChI=1S/C29H31F2N3O5/c1-8-16(2)21(15-17(3)27(36)37)20-13-14-34-25(23(20)31)22(24(32-34)18-9-11-19(30)12-10-18)26(35)33(7)28(38)39-29(4,5)6/h9-15H,8H2,1-7H3,(H,36,37)
InChIKeyOOBOHTGTIMWRAW-UHFFFAOYSA-N
XLogP6.50
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid?
The IUPAC name of 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid (CID 90826485) is 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid.
What is the SMILES notation for 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid?
The canonical SMILES for 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid is CCC(C)=C(C=C(C)C(=O)O)c1ccn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1F.
What is the InChIKey of 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid?
The InChIKey is OOBOHTGTIMWRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O5/c1-8-16(2)21(15-17(3)27(36)37)20-13-14-34-25(23(20)31)22(24(32-34)18-9-11-19(30)12-10-18)26(35)33(7)28(38)39-29(4,5)6/h9-15H,8H2,1-7H3,(H,36,37).
What are the key properties of 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid?
4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid has a molecular weight of 539.58 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-2,5-dimethylhepta-2,4-dienoic acid is sourced from PubChem (CID 90826485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).