4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide

C25H24F3N7O3 — CID 86580898

About 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 86580898) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• PubChem CID: 86580898
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(=O)NC)n3)c(F)c2C)c(F)c1
• InChI: InChI=1S/C25H24F3N7O3/c1-5-38-14-8-17(26)16(18(27)9-14)12-35-13(2)21(28)22(34-35)24-31-11-20(37-4)23(33-24)32-19-6-7-30-10-15(19)25(36)29-3/h6-11H,5,12H2,1-4H3,(H,29,36)(H,30,31,32,33)
• InChIKey: DZASXIKIJHWUBO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The IUPAC name of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (CID 86580898) is 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(=O)NC)n3)c(F)c2C)c(F)c1.

What is the InChIKey of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

The InChIKey is DZASXIKIJHWUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-5-38-14-8-17(26)16(18(27)9-14)12-35-13(2)21(28)22(34-35)24-31-11-20(37-4)23(33-24)32-19-6-7-30-10-15(19)25(36)29-3/h6-11H,5,12H2,1-4H3,(H,29,36)(H,30,31,32,33).

What are the key properties of 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide?

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 86580898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).