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

C26H24ClF2N7O2 — CID 86582691

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

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 86582691) has the molecular formula C26H24ClF2N7O2 and a molecular weight of 539.97 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]-N-methylpyridine-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]-N-methylpyridine-3-carboxamide
• PubChem CID: 86582691
• Molecular Formula: C26H24ClF2N7O2
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.16
• IUPAC Name: 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)NC)n3)c(Cl)c2C2CC2)c(F)c1
• InChI: InChI=1S/C26H24ClF2N7O2/c1-3-38-15-10-18(28)17(19(29)11-15)13-36-24(14-4-5-14)22(27)23(35-36)25-32-9-7-21(34-25)33-20-6-8-31-12-16(20)26(37)30-2/h6-12,14H,3-5,13H2,1-2H3,(H,30,37)(H,31,32,33,34)
• InChIKey: IDPYNHYLBQNVSL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	5.09
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]-N-methylpyridine-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]-N-methylpyridine-3-carboxamide (CID 86582691) is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-methylpyridine-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]-N-methylpyridine-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]-N-methylpyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)NC)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]-N-methylpyridine-3-carboxamide?

The InChIKey is IDPYNHYLBQNVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N7O2/c1-3-38-15-10-18(28)17(19(29)11-15)13-36-24(14-4-5-14)22(27)23(35-36)25-32-9-7-21(34-25)33-20-6-8-31-12-16(20)26(37)30-2/h6-12,14H,3-5,13H2,1-2H3,(H,30,37)(H,31,32,33,34).

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]-N-methylpyridine-3-carboxamide?

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 539.97 g/mol, XLogP of 5.09, 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]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 86582691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).