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

C24H22ClF2N7O3 — CID 86580736

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

4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 86580736) has the molecular formula C24H22ClF2N7O3 and a molecular weight of 529.94 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]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• PubChem CID: 86580736
• Molecular Formula: C24H22ClF2N7O3
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.14
• IUPAC Name: 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• SMILES: CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(=O)NC)n3)n2)c(F)c1
• InChI: InChI=1S/C24H22ClF2N7O3/c1-4-37-13-7-17(26)15(18(27)8-13)11-34-12-16(25)21(33-34)23-30-10-20(36-3)22(32-23)31-19-5-6-29-9-14(19)24(35)28-2/h5-10,12H,4,11H2,1-3H3,(H,28,35)(H,29,30,31,32)
• InChIKey: HQEJQOCRBGYULT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	4.23
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]-N-methylpyridine-3-carboxamide?

The IUPAC name of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (CID 86580736) is 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide.

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]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide is CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(=O)NC)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]-N-methylpyridine-3-carboxamide?

The InChIKey is HQEJQOCRBGYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N7O3/c1-4-37-13-7-17(26)15(18(27)8-13)11-34-12-16(25)21(33-34)23-30-10-20(36-3)22(32-23)31-19-5-6-29-9-14(19)24(35)28-2/h5-10,12H,4,11H2,1-3H3,(H,28,35)(H,29,30,31,32).

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]-N-methylpyridine-3-carboxamide?

4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 529.94 g/mol, XLogP of 4.23, 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]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 86580736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).