(1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C33H29F5N6O — CID 175816153

About (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

(1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 175816153) has the molecular formula C33H29F5N6O and a molecular weight of 620.63 g/mol. Its IUPAC name is (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 175816153
• Molecular Formula: C33H29F5N6O
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.23
• IUPAC Name: (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: C#Cc1c(F)ccc2cc(C(F)(F)F)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CC6CCC(C5)N6C)nc4c3F)c12
• InChI: InChI=1S/C33H29F5N6O/c1-3-23-26(34)9-4-17-10-18(33(36,37)38)11-24(27(17)23)29-28(35)30-25(12-39-29)31(43-15-21-7-8-22(16-43)45-21)41-32(40-30)44-13-19-5-6-20(14-44)42(19)2/h1,4,9-12,19-22H,5-8,13-16H2,2H3/t19?,20?,21-,22+
• InChIKey: NYAHTPNIJJAVRN-JQBYJRRVSA-N
• XLogP: 5.77
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 175816153) is (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is C#Cc1c(F)ccc2cc(C(F)(F)F)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CC6CCC(C5)N6C)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is NYAHTPNIJJAVRN-JQBYJRRVSA-N. The full InChI is InChI=1S/C33H29F5N6O/c1-3-23-26(34)9-4-17-10-18(33(36,37)38)11-24(27(17)23)29-28(35)30-25(12-39-29)31(43-15-21-7-8-22(16-43)45-21)41-32(40-30)44-13-19-5-6-20(14-44)42(19)2/h1,4,9-12,19-22H,5-8,13-16H2,2H3/t19?,20?,21-,22+.

What are the key properties of (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

(1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 620.63 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 175816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).