4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid

C21H13ClF4N6O2 — CID 68646993

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1c(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccnc1C(=O)O
InChIInChI=1S/C21H13ClF4N6O2/c1-10-12(4-6-27-17(10)19(33)34)13-9-28-20(29-11-2-3-15(23)14(22)8-11)30-18(13)32-7-5-16(31-32)21(24,25)26/h2-9H,1H3,(H,33,34)(H,28,29,30)
InChIKeyNTKVNEPZFVFEFA-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.29
Rot. Bonds5

About 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 68646993) has the molecular formula C21H13ClF4N6O2 and a molecular weight of 492.82 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID68646993
Molecular FormulaC21H13ClF4N6O2
Molecular Weight492.82 g/mol
Exact Mass492.07
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1c(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccnc1C(=O)O
InChIInChI=1S/C21H13ClF4N6O2/c1-10-12(4-6-27-17(10)19(33)34)13-9-28-20(29-11-2-3-15(23)14(22)8-11)30-18(13)32-7-5-16(31-32)21(24,25)26/h2-9H,1H3,(H,33,34)(H,28,29,30)
InChIKeyNTKVNEPZFVFEFA-UHFFFAOYSA-N
XLogP5.29
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid (CID 68646993) is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid is Cc1c(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccnc1C(=O)O.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is NTKVNEPZFVFEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N6O2/c1-10-12(4-6-27-17(10)19(33)34)13-9-28-20(29-11-2-3-15(23)14(22)8-11)30-18(13)32-7-5-16(31-32)21(24,25)26/h2-9H,1H3,(H,33,34)(H,28,29,30).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid?
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 492.82 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 68646993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).