4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C32H34F4N6O3 — CID 175812729

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175812729) has the molecular formula C32H34F4N6O3 and a molecular weight of 629.67 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175812729
• Molecular Formula: C32H34F4N6O3
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.28
• IUPAC Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: [2H]C([2H])([2H])N1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(C(F)(F)F)n(-c3cc(O)cc4ccc(F)c(CC)c34)c(=O)c2n1
• InChI: InChI=1S/C32H34F4N6O3/c1-3-22-24(33)9-6-17-11-21(43)12-25(27(17)22)42-26(32(34,35)36)13-23-28(30(42)44)38-31(45-16-20-5-4-10-40(20)2)39-29(23)41-14-18-7-8-19(15-41)37-18/h6,9,11-13,18-20,37,43H,3-5,7-8,10,14-16H2,1-2H3/t18-,19+,20-/m0/s1/i2D3
• InChIKey: ORNYOWKGBINMBG-SNSVXMDZSA-N
• XLogP: 4.77
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175812729) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is [2H]C([2H])([2H])N1CCC[C@H]1COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(C(F)(F)F)n(-c3cc(O)cc4ccc(F)c(CC)c34)c(=O)c2n1.

What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is ORNYOWKGBINMBG-SNSVXMDZSA-N. The full InChI is InChI=1S/C32H34F4N6O3/c1-3-22-24(33)9-6-17-11-21(43)12-25(27(17)22)42-26(32(34,35)36)13-23-28(30(42)44)38-31(45-16-20-5-4-10-40(20)2)39-29(23)41-14-18-7-8-19(15-41)37-18/h6,9,11-13,18-20,37,43H,3-5,7-8,10,14-16H2,1-2H3/t18-,19+,20-/m0/s1/i2D3.

What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 629.67 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175812729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).