2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C33H31F5N6O — CID 145043273

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 145043273) has the molecular formula C33H31F5N6O and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 145043273
• Molecular Formula: C33H31F5N6O
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.25
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc4c(c(NC5=C/C=C\CC(C)/C(C(F)(F)F)=C\5)n3)CNCC4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H31F5N6O/c1-3-45-21-15-26(34)24(27(35)16-21)18-44-29-11-7-6-10-22(29)30(43-44)32-41-28-12-13-39-17-23(28)31(42-32)40-20-9-5-4-8-19(2)25(14-20)33(36,37)38/h4-7,9-11,14-16,19,39H,3,8,12-13,17-18H2,1-2H3,(H,40,41,42)/b5-4-,20-9+,25-14+
• InChIKey: KFXLHCYMWHNJHM-BTHRVHHNSA-N
• XLogP: 7.24
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 145043273) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(NC5=C/C=C\CC(C)/C(C(F)(F)F)=C\5)n3)CNCC4)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is KFXLHCYMWHNJHM-BTHRVHHNSA-N. The full InChI is InChI=1S/C33H31F5N6O/c1-3-45-21-15-26(34)24(27(35)16-21)18-44-29-11-7-6-10-22(29)30(43-44)32-41-28-12-13-39-17-23(28)31(42-32)40-20-9-5-4-8-19(2)25(14-20)33(36,37)38/h4-7,9-11,14-16,19,39H,3,8,12-13,17-18H2,1-2H3,(H,40,41,42)/b5-4-,20-9+,25-14+.

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 622.64 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-[(1E,3E,7E)-6-methyl-7-(trifluoromethyl)cycloocta-1,3,7-trien-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 145043273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).