7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C29H33ClF4N6O3 — CID 175826412

About 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 175826412) has the molecular formula C29H33ClF4N6O3 and a molecular weight of 625.07 g/mol. Its IUPAC name is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175826412
• Molecular Formula: C29H33ClF4N6O3
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.22
• IUPAC Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• SMILES: O=C1c2nc(OC[C@]34CCCN3[C@@H](CF)CC4)nc(N3C[C@H]4CC[C@@H](C3)N4)c2CCN1c1cc(O)cc(Cl)c1C(F)(F)F
• InChI: InChI=1S/C29H33ClF4N6O3/c30-21-10-19(41)11-22(23(21)29(32,33)34)39-9-5-20-24(26(39)42)36-27(37-25(20)38-13-16-2-3-17(14-38)35-16)43-15-28-6-1-8-40(28)18(12-31)4-7-28/h10-11,16-18,35,41H,1-9,12-15H2/t16-,17+,18-,28-/m1/s1
• InChIKey: LQJDBFZWFXDTDN-AOGUMVSFSA-N
• XLogP: 4.34
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 175826412) is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is O=C1c2nc(OC[C@]34CCCN3[C@@H](CF)CC4)nc(N3C[C@H]4CC[C@@H](C3)N4)c2CCN1c1cc(O)cc(Cl)c1C(F)(F)F.

What is the InChIKey of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The InChIKey is LQJDBFZWFXDTDN-AOGUMVSFSA-N. The full InChI is InChI=1S/C29H33ClF4N6O3/c30-21-10-19(41)11-22(23(21)29(32,33)34)39-9-5-20-24(26(39)42)36-27(37-25(20)38-13-16-2-3-17(14-38)35-16)43-15-28-6-1-8-40(28)18(12-31)4-7-28/h10-11,16-18,35,41H,1-9,12-15H2/t16-,17+,18-,28-/m1/s1.

What are the key properties of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 625.07 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175826412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).