4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

C33H29F5N6O — CID 176641411

About 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 176641411) has the molecular formula C33H29F5N6O and a molecular weight of 620.63 g/mol. Its IUPAC name is 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 176641411
• Molecular Formula: C33H29F5N6O
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@]6(F)CC[C@](F)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H29F5N6O/c1-2-21-24(35)8-7-19-5-3-6-22(25(19)21)27-26(36)28-23(14-39-27)29(43-16-32(37)10-11-33(38,17-43)42-32)41-30(40-28)45-18-31-9-4-12-44(31)15-20(34)13-31/h1,3,5-8,14,20,42H,4,9-13,15-18H2/t20-,31+,32-,33+/m1/s1
• InChIKey: NRXWRXWFIXRWCC-KFNZFYFXSA-N
• XLogP: 5.59
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 176641411) is 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@]6(F)CC[C@](F)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is NRXWRXWFIXRWCC-KFNZFYFXSA-N. The full InChI is InChI=1S/C33H29F5N6O/c1-2-21-24(35)8-7-19-5-3-6-22(25(19)21)27-26(36)28-23(14-39-27)29(43-16-32(37)10-11-33(38,17-43)42-32)41-30(40-28)45-18-31-9-4-12-44(31)15-20(34)13-31/h1,3,5-8,14,20,42H,4,9-13,15-18H2/t20-,31+,32-,33+/m1/s1.

What are the key properties of 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 620.63 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176641411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).