5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

C24H15ClFN7O2 — CID 59354116

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C24H15ClFN7O2/c25-19-8-17(4-5-20(19)26)31-24-29-12-18(14-7-15(23(34)35)10-27-9-14)22(32-24)33-13-16(11-30-33)21-3-1-2-6-28-21/h1-13H,(H,34,35)(H,29,31,32)
InChIKeyCIXDCRZISVGAOQ-UHFFFAOYSA-N
MW487.88 g/mol
LogP5.02
Rot. Bonds6

About 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354116) has the molecular formula C24H15ClFN7O2 and a molecular weight of 487.88 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354116
Molecular FormulaC24H15ClFN7O2
Molecular Weight487.88 g/mol
Exact Mass487.10
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C24H15ClFN7O2/c25-19-8-17(4-5-20(19)26)31-24-29-12-18(14-7-15(23(34)35)10-27-9-14)22(32-24)33-13-16(11-30-33)21-3-1-2-6-28-21/h1-13H,(H,34,35)(H,29,31,32)
InChIKeyCIXDCRZISVGAOQ-UHFFFAOYSA-N
XLogP5.02
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354116) is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is CIXDCRZISVGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN7O2/c25-19-8-17(4-5-20(19)26)31-24-29-12-18(14-7-15(23(34)35)10-27-9-14)22(32-24)33-13-16(11-30-33)21-3-1-2-6-28-21/h1-13H,(H,34,35)(H,29,31,32).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 487.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).