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

C27H26ClF2N7O3 — CID 86580735

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

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 86580735) has the molecular formula C27H26ClF2N7O3 and a molecular weight of 570.00 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-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• PubChem CID: 86580735
• Molecular Formula: C27H26ClF2N7O3
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.18
• IUPAC Name: 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)NCCO)n3)c(Cl)c2C2CC2)c(F)c1
• InChI: InChI=1S/C27H26ClF2N7O3/c1-2-40-16-11-19(29)18(20(30)12-16)14-37-25(15-3-4-15)23(28)24(36-37)26-32-8-6-22(35-26)34-21-5-7-31-13-17(21)27(39)33-9-10-38/h5-8,11-13,15,38H,2-4,9-10,14H2,1H3,(H,33,39)(H,31,32,34,35)
• InChIKey: UQWSCPXKSFVHNY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 86580735) is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)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]-N-(2-hydroxyethyl)pyridine-3-carboxamide is CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)NCCO)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-(2-hydroxyethyl)pyridine-3-carboxamide?

The InChIKey is UQWSCPXKSFVHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N7O3/c1-2-40-16-11-19(29)18(20(30)12-16)14-37-25(15-3-4-15)23(28)24(36-37)26-32-8-6-22(35-26)34-21-5-7-31-13-17(21)27(39)33-9-10-38/h5-8,11-13,15,38H,2-4,9-10,14H2,1H3,(H,33,39)(H,31,32,34,35).

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-(2-hydroxyethyl)pyridine-3-carboxamide?

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 570.00 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 86580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).