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

C28H28F2N6O3 — CID 71612141

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

ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 71612141) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 71612141
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnccc1Nc1ccnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)n1
• InChI: InChI=1S/C28H28F2N6O3/c1-4-38-18-12-21(29)20(22(30)13-18)15-36-26(17-6-7-17)16(3)25(35-36)27-32-11-9-24(34-27)33-23-8-10-31-14-19(23)28(37)39-5-2/h8-14,17H,4-7,15H2,1-3H3,(H,31,32,33,34)
• InChIKey: XITDACNAOABCQJ-UHFFFAOYSA-N
• XLogP: 5.57
• 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	534.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 71612141) is ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1ccnc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)n1.

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

The InChIKey is XITDACNAOABCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-4-38-18-12-21(29)20(22(30)13-18)15-36-26(17-6-7-17)16(3)25(35-36)27-32-11-9-24(34-27)33-23-8-10-31-14-19(23)28(37)39-5-2/h8-14,17H,4-7,15H2,1-3H3,(H,31,32,33,34).

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

ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 534.57 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 71612141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).