4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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

C34H28F6N6O2 — CID 177212992

About 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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 177212992) has the molecular formula C34H28F6N6O2 and a molecular weight of 666.63 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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: 177212992
• Molecular Formula: C34H28F6N6O2
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.22
• IUPAC Name: 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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(N5CCNC(C=C(F)F)C5)nc(OC[C@]56CCCN5CC(=C(F)F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H28F6N6O2/c1-2-22-25(35)5-4-18-10-21(47)12-23(27(18)22)29-28(38)30-24(14-42-29)32(45-9-7-41-20(16-45)11-26(36)37)44-33(43-30)48-17-34-6-3-8-46(34)15-19(13-34)31(39)40/h1,4-5,10-12,14,20,41,47H,3,6-9,13,15-17H2/t20?,34-/m1/s1
• InChIKey: LYUYTVTVXSXNOI-CXVHUCGUSA-N
• XLogP: 6.14
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	6.14
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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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 177212992) is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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(N5CCNC(C=C(F)F)C5)nc(OC[C@]56CCCN5CC(=C(F)F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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 LYUYTVTVXSXNOI-CXVHUCGUSA-N. The full InChI is InChI=1S/C34H28F6N6O2/c1-2-22-25(35)5-4-18-10-21(47)12-23(27(18)22)29-28(38)30-24(14-42-29)32(45-9-7-41-20(16-45)11-26(36)37)44-33(43-30)48-17-34-6-3-8-46(34)15-19(13-34)31(39)40/h1,4-5,10-12,14,20,41,47H,3,6-9,13,15-17H2/t20?,34-/m1/s1.

What are the key properties of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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 666.63 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-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 177212992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).