5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C31H26F5N5O2 — CID 172607308

About 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 172607308) has the molecular formula C31H26F5N5O2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 172607308
• Molecular Formula: C31H26F5N5O2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.20
• IUPAC Name: 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)ncc4c(N4CC[C@H]4C(F)(F)F)n3)c12
• InChI: InChI=1S/C31H26F5N5O2/c1-2-20-23(33)5-4-17-10-19(42)11-21(27(17)20)24-12-25-22(28(38-24)41-9-6-26(41)31(34,35)36)14-37-29(39-25)43-16-30-7-3-8-40(30)15-18(32)13-30/h1,4-5,10-12,14,18,26,42H,3,6-9,13,15-16H2/t18-,26+,30+/m1/s1
• InChIKey: OBZJPTPKSSAXKH-ULKDHTGTSA-N
• XLogP: 5.77
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 172607308) is 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)ncc4c(N4CC[C@H]4C(F)(F)F)n3)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is OBZJPTPKSSAXKH-ULKDHTGTSA-N. The full InChI is InChI=1S/C31H26F5N5O2/c1-2-20-23(33)5-4-17-10-19(42)11-21(27(17)20)24-12-25-22(28(38-24)41-9-6-26(41)31(34,35)36)14-37-29(39-25)43-16-30-7-3-8-40(30)15-18(32)13-30/h1,4-5,10-12,14,18,26,42H,3,6-9,13,15-16H2/t18-,26+,30+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 595.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 172607308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).