2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine

C34H34F5N7O2 — CID 118962713

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 118962713) has the molecular formula C34H34F5N7O2 and a molecular weight of 667.68 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
• PubChem CID: 118962713
• Molecular Formula: C34H34F5N7O2
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.27
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4OC)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C34H34F5N7O2/c1-3-48-22-16-26(35)25(27(36)17-22)20-46-29-7-5-4-6-23(29)31(44-46)33-41-18-24(21-9-13-45(14-10-21)15-11-34(37,38)39)32(43-33)42-28-8-12-40-19-30(28)47-2/h4-8,12,16-19,21H,3,9-11,13-15,20H2,1-2H3,(H,40,41,42,43)
• InChIKey: GSNBZSRKVQWXAK-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine (CID 118962713) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(C4CCN(CCC(F)(F)F)CC4)c(Nc4ccncc4OC)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

The InChIKey is GSNBZSRKVQWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N7O2/c1-3-48-22-16-26(35)25(27(36)17-22)20-46-29-7-5-4-6-23(29)31(44-46)33-41-18-24(21-9-13-45(14-10-21)15-11-34(37,38)39)32(43-33)42-28-8-12-40-19-30(28)47-2/h4-8,12,16-19,21H,3,9-11,13-15,20H2,1-2H3,(H,40,41,42,43).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 667.68 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 118962713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).