(Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid

C42H41F3N6O6 — CID 171426055

About (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid

(Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid (PubChem CID 171426055) has the molecular formula C42H41F3N6O6 and a molecular weight of 782.82 g/mol. Its IUPAC name is (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid
• PubChem CID: 171426055
• Molecular Formula: C42H41F3N6O6
• Molecular Weight: 782.82 g/mol
• Exact Mass: 782.30
• IUPAC Name: (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C=C\C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H41F3N6O6/c1-5-28-31(44)10-7-23-15-27(57-39(55)41(2,3)4)16-29(34(23)28)36-35(45)37-30(18-46-36)38(48-40(47-37)56-22-42-13-6-14-50(42)19-24(43)17-42)49-20-25-8-9-26(21-49)51(25)32(52)11-12-33(53)54/h1,7,10-12,15-16,18,24-26H,6,8-9,13-14,17,19-22H2,2-4H3,(H,53,54)/b12-11-/t24-,25?,26?,42+/m1/s1
• InChIKey: LIATYWAUMCGFBY-HZERBGCNSA-N
• XLogP: 5.83
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid (CID 171426055) is (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid is C#Cc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C=C\C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid?

The InChIKey is LIATYWAUMCGFBY-HZERBGCNSA-N. The full InChI is InChI=1S/C42H41F3N6O6/c1-5-28-31(44)10-7-23-15-27(57-39(55)41(2,3)4)16-29(34(23)28)36-35(45)37-30(18-46-36)38(48-40(47-37)56-22-42-13-6-14-50(42)19-24(43)17-42)49-20-25-8-9-26(21-49)51(25)32(52)11-12-33(53)54/h1,7,10-12,15-16,18,24-26H,6,8-9,13-14,17,19-22H2,2-4H3,(H,53,54)/b12-11-/t24-,25?,26?,42+/m1/s1.

What are the key properties of (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid?

(Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid has a molecular weight of 782.82 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[7-[3-(2,2-dimethylpropanoyloxy)-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]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 171426055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).