7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C29H28ClF7N6O3 — CID 175812710

About 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175812710) has the molecular formula C29H28ClF7N6O3 and a molecular weight of 679.03 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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175812710
• Molecular Formula: C29H28ClF7N6O3
• Molecular Weight: 679.03 g/mol
• Exact Mass: 678.19
• IUPAC Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: [2H]C1([2H])CC[C@@]2(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cc(C(F)(F)F)n(-c5cc(O)cc(Cl)c5C(F)(F)F)c(=O)c4n3)C[C@@H](F)CN12
• InChI: InChI=1S/C29H28ClF7N6O3/c30-19-6-17(44)7-20(22(19)29(35,36)37)43-21(28(32,33)34)8-18-23(25(43)45)39-26(40-24(18)41-11-15-2-3-16(12-41)38-15)46-13-27-4-1-5-42(27)10-14(31)9-27/h6-8,14-16,38,44H,1-5,9-13H2/t14-,15-,16+,27+/m1/s1/i5D2
• InChIKey: UMDLLOCWQRALSN-SAGYFVFKSA-N
• XLogP: 5.07
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175812710) is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is [2H]C1([2H])CC[C@@]2(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cc(C(F)(F)F)n(-c5cc(O)cc(Cl)c5C(F)(F)F)c(=O)c4n3)C[C@@H](F)CN12.

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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is UMDLLOCWQRALSN-SAGYFVFKSA-N. The full InChI is InChI=1S/C29H28ClF7N6O3/c30-19-6-17(44)7-20(22(19)29(35,36)37)43-21(28(32,33)34)8-18-23(25(43)45)39-26(40-24(18)41-11-15-2-3-16(12-41)38-15)46-13-27-4-1-5-42(27)10-14(31)9-27/h6-8,14-16,38,44H,1-5,9-13H2/t14-,15-,16+,27+/m1/s1/i5D2.

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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 679.03 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175812710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).