(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C39H42F5N5O4 — CID 176662146

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

(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176662146) has the molecular formula C39H42F5N5O4 and a molecular weight of 739.79 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176662146
• Molecular Formula: C39H42F5N5O4
• Molecular Weight: 739.79 g/mol
• Exact Mass: 739.32
• IUPAC Name: (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OCC35CCCC3N(C3CC(O)(C(F)(F)F)C3)CCC5)N=C4N3CCC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C39H42F5N5O4/c1-3-25-28(40)9-8-22-15-24(50)16-26(30(22)25)32-31(41)33-27(19-45-32)34(48-13-5-10-36(2,51)20-48)47-35(46-33)53-21-37-11-4-7-29(37)49(14-6-12-37)23-17-38(52,18-23)39(42,43)44/h1,8-9,15-16,19,23,29,35,46,50-52H,4-7,10-14,17-18,20-21H2,2H3/t23?,29?,35?,36-,37?,38?/m1/s1
• InChIKey: CXJHNTJIYRLSGO-CNJJBFJRSA-N
• XLogP: 6.28
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
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 (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176662146) is (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OCC35CCCC3N(C3CC(O)(C(F)(F)F)C3)CCC5)N=C4N3CCC[C@@](C)(O)C3)c12.

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

The InChIKey is CXJHNTJIYRLSGO-CNJJBFJRSA-N. The full InChI is InChI=1S/C39H42F5N5O4/c1-3-25-28(40)9-8-22-15-24(50)16-26(30(22)25)32-31(41)33-27(19-45-32)34(48-13-5-10-36(2,51)20-48)47-35(46-33)53-21-37-11-4-7-29(37)49(14-6-12-37)23-17-38(52,18-23)39(42,43)44/h1,8-9,15-16,19,23,29,35,46,50-52H,4-7,10-14,17-18,20-21H2,2H3/t23?,29?,35?,36-,37?,38?/m1/s1.

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

(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 739.79 g/mol, XLogP of 6.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176662146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).