2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone

C39H40F5N5O3 — CID 170583570

About 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone

2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone (PubChem CID 170583570) has the molecular formula C39H40F5N5O3 and a molecular weight of 721.77 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone
• PubChem CID: 170583570
• Molecular Formula: C39H40F5N5O3
• Molecular Weight: 721.77 g/mol
• Exact Mass: 721.31
• IUPAC Name: 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone
• SMILES: CCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CC7(C6)CC(C5)C7C(=O)C(F)(F)F)nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H40F5N5O3/c1-2-5-22-6-3-7-23-10-26(50)11-27(29(22)23)32-31(41)33-28(16-45-32)35(47-36(46-33)52-20-38-8-4-9-49(38)19-25(40)15-38)48-17-21-12-37(13-21)14-24(18-48)30(37)34(51)39(42,43)44/h3,6-7,10-11,16,21,24-25,30,50H,2,4-5,8-9,12-15,17-20H2,1H3/t21?,24?,25-,30?,37?,38+/m0/s1
• InChIKey: ZBQKBHVJDGBAJZ-HZMIKBLQSA-N
• XLogP: 7.58
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.77
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone (CID 170583570) is 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone is CCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CC7(C6)CC(C5)C7C(=O)C(F)(F)F)nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone?

The InChIKey is ZBQKBHVJDGBAJZ-HZMIKBLQSA-N. The full InChI is InChI=1S/C39H40F5N5O3/c1-2-5-22-6-3-7-23-10-26(50)11-27(29(22)23)32-31(41)33-28(16-45-32)35(47-36(46-33)52-20-38-8-4-9-49(38)19-25(40)15-38)48-17-21-12-37(13-21)14-24(18-48)30(37)34(51)39(42,43)44/h3,6-7,10-11,16,21,24-25,30,50H,2,4-5,8-9,12-15,17-20H2,1H3/t21?,24?,25-,30?,37?,38+/m0/s1.

What are the key properties of 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone?

2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone has a molecular weight of 721.77 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone is sourced from PubChem (CID 170583570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).