[(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate

C39H37F4N7O3 — CID 171614103

About [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate

[(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate (PubChem CID 171614103) has the molecular formula C39H37F4N7O3 and a molecular weight of 727.76 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 171614103
• Molecular Formula: C39H37F4N7O3
• Molecular Weight: 727.76 g/mol
• Exact Mass: 727.29
• IUPAC Name: [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CC(F)(F)C7)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C39H37F4N7O3/c1-3-27-30(40)10-7-23-5-4-6-28(31(23)27)33-32(41)34-29(14-44-33)35(48-16-24-8-9-25(17-48)45-24)47-36(46-34)53-21-38-12-11-26(50(38)15-22(2)13-38)18-52-37(51)49-19-39(42,43)20-49/h1,4-7,10,14,24-26,45H,2,8-9,11-13,15-21H2/t24-,25+,26-,38-/m0/s1
• InChIKey: WILODKFKIUJSND-GRHKJXJJSA-N
• XLogP: 5.67
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.76
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate (CID 171614103) is [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CC(F)(F)C7)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate?

The InChIKey is WILODKFKIUJSND-GRHKJXJJSA-N. The full InChI is InChI=1S/C39H37F4N7O3/c1-3-27-30(40)10-7-23-5-4-6-28(31(23)27)33-32(41)34-29(14-44-33)35(48-16-24-8-9-25(17-48)45-24)47-36(46-34)53-21-38-12-11-26(50(38)15-22(2)13-38)18-52-37(51)49-19-39(42,43)20-49/h1,4-7,10,14,24-26,45H,2,8-9,11-13,15-21H2/t24-,25+,26-,38-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate?

[(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 727.76 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 171614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).