5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide

C23H18ClF4N7O2 — CID 59354305

About 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 59354305) has the molecular formula C23H18ClF4N7O2 and a molecular weight of 535.89 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• PubChem CID: 59354305
• Molecular Formula: C23H18ClF4N7O2
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.11
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)NCCO)c1
• InChI: InChI=1S/C23H18ClF4N7O2/c1-12-6-19(23(26,27)28)34-35(12)20-16(13-7-14(10-29-9-13)21(37)30-4-5-36)11-31-22(33-20)32-15-2-3-18(25)17(24)8-15/h2-3,6-11,36H,4-5H2,1H3,(H,30,37)(H,31,32,33)
• InChIKey: MWFLIYSGANGWMF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-N-(2-hydroxyethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 59354305) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)NCCO)c1.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?

The InChIKey is MWFLIYSGANGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O2/c1-12-6-19(23(26,27)28)34-35(12)20-16(13-7-14(10-29-9-13)21(37)30-4-5-36)11-31-22(33-20)32-15-2-3-18(25)17(24)8-15/h2-3,6-11,36H,4-5H2,1H3,(H,30,37)(H,31,32,33).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide?

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 535.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59354305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).