3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid

C28H25F2N3O5 — CID 59233833

IUPAC3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(F)n2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H25F2N3O5/c1-15-6-7-17(26(35)36)12-20(15)18-13-21-23(25(34)32(5)27(37)38-28(2,3)4)24(31-33(21)22(30)14-18)16-8-10-19(29)11-9-16/h6-14H,1-5H3,(H,35,36)
InChIKeyQOSFMISMQCFXKB-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.96
Rot. Bonds4

About 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid

3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid (PubChem CID 59233833) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid
PubChem CID59233833
Molecular FormulaC28H25F2N3O5
Molecular Weight521.52 g/mol
Exact Mass521.18
IUPAC Name3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(F)n2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H25F2N3O5/c1-15-6-7-17(26(35)36)12-20(15)18-13-21-23(25(34)32(5)27(37)38-28(2,3)4)24(31-33(21)22(30)14-18)16-8-10-19(29)11-9-16/h6-14H,1-5H3,(H,35,36)
InChIKeyQOSFMISMQCFXKB-UHFFFAOYSA-N
XLogP5.96
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid (CID 59233833) is 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cc(F)n2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid?
The InChIKey is QOSFMISMQCFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-15-6-7-17(26(35)36)12-20(15)18-13-21-23(25(34)32(5)27(37)38-28(2,3)4)24(31-33(21)22(30)14-18)16-8-10-19(29)11-9-16/h6-14H,1-5H3,(H,35,36).
What are the key properties of 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid?
3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid has a molecular weight of 521.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-2-(4-fluorophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 59233833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).