5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C38H40F3N5O4 — CID 170956554

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170956554) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 170956554
• Molecular Formula: C38H40F3N5O4
• Molecular Weight: 687.76 g/mol
• Exact Mass: 687.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(OC)(C(=C)F)C5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C38H40F3N5O4/c1-6-25-27(40)12-11-23-18-24(47)19-26(29(23)25)32-31(41)33-30(35(42-32)48-4)34(46-17-9-15-38(20-46,49-5)22(2)39)44-36(43-33)50-21-37-13-7-10-28(37)45(3)16-8-14-37/h1,11-12,18-19,28,47H,2,7-10,13-17,20-21H2,3-5H3
• InChIKey: BEBBOTIUQGNSCW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.76
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170956554) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(OC)(C(=C)F)C5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is BEBBOTIUQGNSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O4/c1-6-25-27(40)12-11-23-18-24(47)19-26(29(23)25)32-31(41)33-30(35(42-32)48-4)34(46-17-9-15-38(20-46,49-5)22(2)39)44-36(43-33)50-21-37-13-7-10-28(37)45(3)16-8-14-37/h1,11-12,18-19,28,47H,2,7-10,13-17,20-21H2,3-5H3.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 687.76 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[3-(1-fluoroethenyl)-3-methoxypiperidin-1-yl]-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170956554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).