4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C23H19ClF2N6O4 — CID 86580733

About 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 86580733) has the molecular formula C23H19ClF2N6O4 and a molecular weight of 516.89 g/mol. Its IUPAC name is 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 86580733
• Molecular Formula: C23H19ClF2N6O4
• Molecular Weight: 516.89 g/mol
• Exact Mass: 516.11
• IUPAC Name: 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid
• SMILES: CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(=O)O)n3)n2)c(F)c1
• InChI: InChI=1S/C23H19ClF2N6O4/c1-3-36-12-6-16(25)14(17(26)7-12)10-32-11-15(24)20(31-32)22-28-9-19(35-2)21(30-22)29-18-4-5-27-8-13(18)23(33)34/h4-9,11H,3,10H2,1-2H3,(H,33,34)(H,27,28,29,30)
• InChIKey: QBKVTQFCORLPOG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.89
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 86580733) is 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid is CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(=O)O)n3)n2)c(F)c1.

What is the InChIKey of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is QBKVTQFCORLPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O4/c1-3-36-12-6-16(25)14(17(26)7-12)10-32-11-15(24)20(31-32)22-28-9-19(35-2)21(30-22)29-18-4-5-27-8-13(18)23(33)34/h4-9,11H,3,10H2,1-2H3,(H,33,34)(H,27,28,29,30).

What are the key properties of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid?

4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 516.89 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 86580733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).