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

C27H25ClF4N6O2 — CID 162601551

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(CCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C27H25ClF4N6O2/c1-14(2)5-4-6-22-18(25(39)40)10-16(12-33-22)19-13-34-26(35-17-7-8-21(29)20(28)11-17)36-24(19)38-15(3)9-23(37-38)27(30,31)32/h7-14H,4-6H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyRBYBSYKXXRCYHC-UHFFFAOYSA-N
MW576.98 g/mol
LogP7.26
Rot. Bonds9

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

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid (PubChem CID 162601551) has the molecular formula C27H25ClF4N6O2 and a molecular weight of 576.98 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid
PubChem CID162601551
Molecular FormulaC27H25ClF4N6O2
Molecular Weight576.98 g/mol
Exact Mass576.17
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(CCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C27H25ClF4N6O2/c1-14(2)5-4-6-22-18(25(39)40)10-16(12-33-22)19-13-34-26(35-17-7-8-21(29)20(28)11-17)36-24(19)38-15(3)9-23(37-38)27(30,31)32/h7-14H,4-6H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyRBYBSYKXXRCYHC-UHFFFAOYSA-N
XLogP7.26
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid (CID 162601551) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(CCCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid?
The InChIKey is RBYBSYKXXRCYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N6O2/c1-14(2)5-4-6-22-18(25(39)40)10-16(12-33-22)19-13-34-26(35-17-7-8-21(29)20(28)11-17)36-24(19)38-15(3)9-23(37-38)27(30,31)32/h7-14H,4-6H2,1-3H3,(H,39,40)(H,34,35,36).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid has a molecular weight of 576.98 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(4-methylpentyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 162601551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).