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

C23H18ClF4N7O2 — CID 59353510

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

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 59353510) 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]-2-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-3-carboxamide
• PubChem CID: 59353510
• 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]-2-methoxy-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
• InChI: InChI=1S/C23H18ClF4N7O2/c1-11-6-18(23(26,27)28)34-35(11)19-15(12-7-14(20(36)29-2)21(37-3)30-9-12)10-31-22(33-19)32-13-4-5-17(25)16(24)8-13/h4-10H,1-3H3,(H,29,36)(H,31,32,33)
• InChIKey: RUUJUVPDZPHGNX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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]-2-methoxy-N-methylpyridine-3-carboxamide?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-3-carboxamide (CID 59353510) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-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]-2-methoxy-N-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-3-carboxamide is CNC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC.

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

The InChIKey is RUUJUVPDZPHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O2/c1-11-6-18(23(26,27)28)34-35(11)19-15(12-7-14(20(36)29-2)21(37-3)30-9-12)10-31-22(33-19)32-13-4-5-17(25)16(24)8-13/h4-10H,1-3H3,(H,29,36)(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]-2-methoxy-N-methylpyridine-3-carboxamide?

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 535.89 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 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]-2-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 59353510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).