4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H30F6N6O2 — CID 177213241

About 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 177213241) has the molecular formula C36H30F6N6O2 and a molecular weight of 692.66 g/mol. Its IUPAC name is 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 177213241
• Molecular Formula: C36H30F6N6O2
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.23
• IUPAC Name: 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C=C(F)F)(C5)N6)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H30F6N6O2/c1-2-23-26(37)5-4-19-10-22(49)11-24(28(19)23)30-29(40)31-25(14-43-30)33(47-16-21-6-8-35(17-47,46-21)13-27(38)39)45-34(44-31)50-18-36-7-3-9-48(36)15-20(12-36)32(41)42/h1,4-5,10-11,13-14,21,46,49H,3,6-9,12,15-18H2
• InChIKey: HIKZRZMQMDKFIK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 177213241) is 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C=C(F)F)(C5)N6)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is HIKZRZMQMDKFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N6O2/c1-2-23-26(37)5-4-19-10-22(49)11-24(28(19)23)30-29(40)31-25(14-43-30)33(47-16-21-6-8-35(17-47,46-21)13-27(38)39)45-34(44-31)50-18-36-7-3-9-48(36)15-20(12-36)32(41)42/h1,4-5,10-11,13-14,21,46,49H,3,6-9,12,15-18H2.

What are the key properties of 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 692.66 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 177213241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).