5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

C24H17FN6O2S — CID 70900912

IUPAC5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(-c4ccsc4)n3)n2)ccc1F
InChIInChI=1S/C24H17FN6O2S/c1-14-8-18(2-3-20(14)25)28-24-27-12-19(16-9-17(23(32)33)11-26-10-16)22(29-24)31-6-4-21(30-31)15-5-7-34-13-15/h2-13H,1H3,(H,32,33)(H,27,28,29)
InChIKeyCPQJZGSJDVLJHH-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.34
Rot. Bonds6

About 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 70900912) has the molecular formula C24H17FN6O2S and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID70900912
Molecular FormulaC24H17FN6O2S
Molecular Weight472.51 g/mol
Exact Mass472.11
IUPAC Name5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(-c4ccsc4)n3)n2)ccc1F
InChIInChI=1S/C24H17FN6O2S/c1-14-8-18(2-3-20(14)25)28-24-27-12-19(16-9-17(23(32)33)11-26-10-16)22(29-24)31-6-4-21(30-31)15-5-7-34-13-15/h2-13H,1H3,(H,32,33)(H,27,28,29)
InChIKeyCPQJZGSJDVLJHH-UHFFFAOYSA-N
XLogP5.34
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 70900912) is 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(-c4ccsc4)n3)n2)ccc1F.
What is the InChIKey of 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is CPQJZGSJDVLJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O2S/c1-14-8-18(2-3-20(14)25)28-24-27-12-19(16-9-17(23(32)33)11-26-10-16)22(29-24)31-6-4-21(30-31)15-5-7-34-13-15/h2-13H,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 472.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).