2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid

C25H22ClFN4O2 — CID 71211806

IUPAC2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCc1cncc(Cl)c1-n1nc(-c2cccc(C(C)C)c2)cc1Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C25H22ClFN4O2/c1-14(2)16-5-4-6-17(9-16)22-11-23(29-21-8-7-18(27)10-19(21)25(32)33)31(30-22)24-15(3)12-28-13-20(24)26/h4-14,29H,1-3H3,(H,32,33)
InChIKeyJSWJJWGBHZYGBQ-UHFFFAOYSA-N
MW464.93 g/mol
LogP6.60
Rot. Bonds6

About 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid

2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid (PubChem CID 71211806) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
PubChem CID71211806
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCc1cncc(Cl)c1-n1nc(-c2cccc(C(C)C)c2)cc1Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C25H22ClFN4O2/c1-14(2)16-5-4-6-17(9-16)22-11-23(29-21-8-7-18(27)10-19(21)25(32)33)31(30-22)24-15(3)12-28-13-20(24)26/h4-14,29H,1-3H3,(H,32,33)
InChIKeyJSWJJWGBHZYGBQ-UHFFFAOYSA-N
XLogP6.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid (CID 71211806) is 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid is Cc1cncc(Cl)c1-n1nc(-c2cccc(C(C)C)c2)cc1Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The InChIKey is JSWJJWGBHZYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-14(2)16-5-4-6-17(9-16)22-11-23(29-21-8-7-18(27)10-19(21)25(32)33)31(30-22)24-15(3)12-28-13-20(24)26/h4-14,29H,1-3H3,(H,32,33).
What are the key properties of 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid has a molecular weight of 464.93 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 71211806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).