ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C42H48F5N5O5 — CID 178162373

About ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162373) has the molecular formula C42H48F5N5O5 and a molecular weight of 797.87 g/mol. Its IUPAC name is ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162373
• Molecular Formula: C42H48F5N5O5
• Molecular Weight: 797.87 g/mol
• Exact Mass: 797.36
• IUPAC Name: ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CC(O)(C(F)(F)F)C5)CCC6)nc4c3F)c12.CC
• InChI: InChI=1S/C40H42F5N5O5.C2H6/c1-3-26-29(41)8-7-24-14-25(51)15-27(31(24)26)33-32(42)34-28(18-46-33)35(50-12-13-54-21-37(2,52)20-50)48-36(47-34)55-22-38-9-4-6-30(38)49(11-5-10-38)19-23-16-39(53,17-23)40(43,44)45;1-2/h1,7-8,14-15,18,23,30,51-53H,4-6,9-13,16-17,19-22H2,2H3;1-2H3
• InChIKey: PUTLBTPEKOXSNC-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 124.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 178162373) is ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CC(O)(C(F)(F)F)C5)CCC6)nc4c3F)c12.CC.

What is the InChIKey of ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is PUTLBTPEKOXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F5N5O5.C2H6/c1-3-26-29(41)8-7-24-14-25(51)15-27(31(24)26)33-32(42)34-28(18-46-33)35(50-12-13-54-21-37(2,52)20-50)48-36(47-34)55-22-38-9-4-6-30(38)49(11-5-10-38)19-23-16-39(53,17-23)40(43,44)45;1-2/h1,7-8,14-15,18,23,30,51-53H,4-6,9-13,16-17,19-22H2,2H3;1-2H3.

What are the key properties of ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 797.87 g/mol, XLogP of 7.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).