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

C23H14ClFN8O2 — CID 59354626

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncn3)cn2)c1
InChIInChI=1S/C23H14ClFN8O2/c24-18-6-16(1-2-19(18)25)31-23-28-10-17(13-5-14(22(34)35)8-27-7-13)21(32-23)33-11-15(9-30-33)20-3-4-26-12-29-20/h1-12H,(H,34,35)(H,28,31,32)
InChIKeyVCGLFQZNUZFPAP-UHFFFAOYSA-N
MW488.87 g/mol
LogP4.42
Rot. Bonds6

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

5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354626) has the molecular formula C23H14ClFN8O2 and a molecular weight of 488.87 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354626
Molecular FormulaC23H14ClFN8O2
Molecular Weight488.87 g/mol
Exact Mass488.09
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncn3)cn2)c1
InChIInChI=1S/C23H14ClFN8O2/c24-18-6-16(1-2-19(18)25)31-23-28-10-17(13-5-14(22(34)35)8-27-7-13)21(32-23)33-11-15(9-30-33)20-3-4-26-12-29-20/h1-12H,(H,34,35)(H,28,31,32)
InChIKeyVCGLFQZNUZFPAP-UHFFFAOYSA-N
XLogP4.42
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354626) is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncn3)cn2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is VCGLFQZNUZFPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN8O2/c24-18-6-16(1-2-19(18)25)31-23-28-10-17(13-5-14(22(34)35)8-27-7-13)21(32-23)33-11-15(9-30-33)20-3-4-26-12-29-20/h1-12H,(H,34,35)(H,28,31,32).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 488.87 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyrimidin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).