4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide

C25H22ClF2N7O2 — CID 86582692

About 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 86582692) has the molecular formula C25H22ClF2N7O2 and a molecular weight of 525.95 g/mol. Its IUPAC name is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 86582692
• Molecular Formula: C25H22ClF2N7O2
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.15
• IUPAC Name: 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(N)=O)n3)c(Cl)c2C2CC2)c(F)c1
• InChI: InChI=1S/C25H22ClF2N7O2/c1-2-37-14-9-17(27)16(18(28)10-14)12-35-23(13-3-4-13)21(26)22(34-35)25-31-8-6-20(33-25)32-19-5-7-30-11-15(19)24(29)36/h5-11,13H,2-4,12H2,1H3,(H2,29,36)(H,30,31,32,33)
• InChIKey: IHHMKXJRBNSAFG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 86582692) is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(N)=O)n3)c(Cl)c2C2CC2)c(F)c1.

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

The InChIKey is IHHMKXJRBNSAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N7O2/c1-2-37-14-9-17(27)16(18(28)10-14)12-35-23(13-3-4-13)21(26)22(34-35)25-31-8-6-20(33-25)32-19-5-7-30-11-15(19)24(29)36/h5-11,13H,2-4,12H2,1H3,(H2,29,36)(H,30,31,32,33).

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

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 525.95 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 86582692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).