carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)

C36H36F7N5O8 — CID 167695117

About carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)

carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 167695117) has the molecular formula C36H36F7N5O8 and a molecular weight of 799.70 g/mol. Its IUPAC name is carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 167695117
• Molecular Formula: C36H36F7N5O8
• Molecular Weight: 799.70 g/mol
• Exact Mass: 799.25
• IUPAC Name: carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C)(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C=O
• InChI: InChI=1S/C31H34FN5O2.2C2HF3O2.CO2/c1-31-10-9-19(14-31)16-37(18-31)29-25-15-33-27(24-13-22(38)12-20-6-3-4-8-23(20)24)26(32)28(25)34-30(35-29)39-17-21-7-5-11-36(21)2;2*3-2(4,5)1(6)7;2-1-3/h3-4,6,8,12-13,15,19,21,38H,5,7,9-11,14,16-18H2,1-2H3;2*(H,6,7);/t19?,21-,31?;;;/m0.../s1
• InChIKey: CRQDVJJNDIWFNK-DZMREQQCSA-N
• XLogP: 6.47
• TPSA: 183.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 167695117) is carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid) is CN1CCC[C@H]1COc1nc(N2CC3CCC(C)(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C=O.

What is the InChIKey of carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CRQDVJJNDIWFNK-DZMREQQCSA-N. The full InChI is InChI=1S/C31H34FN5O2.2C2HF3O2.CO2/c1-31-10-9-19(14-31)16-37(18-31)29-25-15-33-27(24-13-22(38)12-20-6-3-4-8-23(20)24)26(32)28(25)34-30(35-29)39-17-21-7-5-11-36(21)2;2*3-2(4,5)1(6)7;2-1-3/h3-4,6,8,12-13,15,19,21,38H,5,7,9-11,14,16-18H2,1-2H3;2*(H,6,7);/t19?,21-,31?;;;/m0.../s1.

What are the key properties of carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid)?

carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 799.70 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[8-fluoro-4-(1-methyl-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 167695117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).