1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol

C36H35F5N4O3 — CID 170956458

About 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol

1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol (PubChem CID 170956458) has the molecular formula C36H35F5N4O3 and a molecular weight of 666.69 g/mol. Its IUPAC name is 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol
• PubChem CID: 170956458
• Molecular Formula: C36H35F5N4O3
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.26
• IUPAC Name: 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC(O)(C(F)(F)F)C5)nc(OCC56CCC[C@H]5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H35F5N4O3/c1-3-23-27(37)11-8-21-17-22(46)18-26(29(21)23)24-9-10-25-31(30(24)38)42-33(48-20-34-12-4-7-28(34)44(2)15-5-13-34)43-32(25)45-16-6-14-35(47,19-45)36(39,40)41/h1,8-11,17-18,28,46-47H,4-7,12-16,19-20H2,2H3/t28-,34?,35?/m1/s1
• InChIKey: HXESYCOPXWULPP-QUYLBPGCSA-N
• XLogP: 6.95
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
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 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol?

The IUPAC name of 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol (CID 170956458) is 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol.

What is the SMILES notation for 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol?

The canonical SMILES for 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCC(O)(C(F)(F)F)C5)nc(OCC56CCC[C@H]5N(C)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol?

The InChIKey is HXESYCOPXWULPP-QUYLBPGCSA-N. The full InChI is InChI=1S/C36H35F5N4O3/c1-3-23-27(37)11-8-21-17-22(46)18-26(29(21)23)24-9-10-25-31(30(24)38)42-33(48-20-34-12-4-7-28(34)44(2)15-5-13-34)43-32(25)45-16-6-14-35(47,19-45)36(39,40)41/h1,8-11,17-18,28,46-47H,4-7,12-16,19-20H2,2H3/t28-,34?,35?/m1/s1.

What are the key properties of 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol?

1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol has a molecular weight of 666.69 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol is sourced from PubChem (CID 170956458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).