2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

C24H22FN5O2 — CID 16660801

IUPAC2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1cccnc1F
InChIInChI=1S/C24H22FN5O2/c1-4-18-20(16-8-6-11-26-21(16)25)23(30(29-18)22-15(3)7-5-12-27-22)28-19-10-9-14(2)13-17(19)24(31)32/h5-13,28H,4H2,1-3H3,(H,31,32)
InChIKeyWFFAJLYXEWLYRO-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.09
Rot. Bonds6

About 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 16660801) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID16660801
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1cccnc1F
InChIInChI=1S/C24H22FN5O2/c1-4-18-20(16-8-6-11-26-21(16)25)23(30(29-18)22-15(3)7-5-12-27-22)28-19-10-9-14(2)13-17(19)24(31)32/h5-13,28H,4H2,1-3H3,(H,31,32)
InChIKeyWFFAJLYXEWLYRO-UHFFFAOYSA-N
XLogP5.09
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
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 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 16660801) is 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is CCc1nn(-c2ncccc2C)c(Nc2ccc(C)cc2C(=O)O)c1-c1cccnc1F.
What is the InChIKey of 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is WFFAJLYXEWLYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-4-18-20(16-8-6-11-26-21(16)25)23(30(29-18)22-15(3)7-5-12-27-22)28-19-10-9-14(2)13-17(19)24(31)32/h5-13,28H,4H2,1-3H3,(H,31,32).
What are the key properties of 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 431.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-4-(2-fluoro-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 16660801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).