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

C27H25ClF2N6O3 — CID 86582840

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

ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 86582840) has the molecular formula C27H25ClF2N6O3 and a molecular weight of 554.99 g/mol. Its IUPAC name is ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 86582840
• Molecular Formula: C27H25ClF2N6O3
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.16
• IUPAC Name: ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnccc1Nc1ccnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2Cl)n1
• InChI: InChI=1S/C27H25ClF2N6O3/c1-3-38-16-11-19(29)18(20(30)12-16)14-36-25(15-5-6-15)23(28)24(35-36)26-32-10-8-22(34-26)33-21-7-9-31-13-17(21)27(37)39-4-2/h7-13,15H,3-6,14H2,1-2H3,(H,31,32,33,34)
• InChIKey: DNGFKYIFNLTJNN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 86582840) is ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1ccnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2Cl)n1.

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

The InChIKey is DNGFKYIFNLTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O3/c1-3-38-16-11-19(29)18(20(30)12-16)14-36-25(15-5-6-15)23(28)24(35-36)26-32-10-8-22(34-26)33-21-7-9-31-13-17(21)27(37)39-4-2/h7-13,15H,3-6,14H2,1-2H3,(H,31,32,33,34).

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

ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 554.99 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 86582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).