[5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate

C38H37F4N5O4 — CID 168899668

About [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate

[5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate (PubChem CID 168899668) has the molecular formula C38H37F4N5O4 and a molecular weight of 703.74 g/mol. Its IUPAC name is [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate
• PubChem CID: 168899668
• Molecular Formula: C38H37F4N5O4
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.28
• IUPAC Name: [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cc(-c2ncc3c(C4CC5CCC(C4)N5C(O)C=C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C38H37F4N5O4/c1-3-29(48)47-23-7-8-24(47)13-21(12-23)34-27-17-43-35(26-15-25(51-30(49)4-2)14-20-6-9-28(40)32(41)31(20)26)33(42)36(27)45-37(44-34)50-19-38-10-5-11-46(38)18-22(39)16-38/h3-4,6,9,14-15,17,21-24,29,48H,1-2,5,7-8,10-13,16,18-19H2/t21?,22-,23?,24?,29?,38+/m1/s1
• InChIKey: DIHIQKIQNYZGLI-WGHCXDJYSA-N
• XLogP: 6.52
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate?

The IUPAC name of [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate (CID 168899668) is [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate.

What is the SMILES notation for [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate?

The canonical SMILES for [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1cc(-c2ncc3c(C4CC5CCC(C4)N5C(O)C=C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1.

What is the InChIKey of [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate?

The InChIKey is DIHIQKIQNYZGLI-WGHCXDJYSA-N. The full InChI is InChI=1S/C38H37F4N5O4/c1-3-29(48)47-23-7-8-24(47)13-21(12-23)34-27-17-43-35(26-15-25(51-30(49)4-2)14-20-6-9-28(40)32(41)31(20)26)33(42)36(27)45-37(44-34)50-19-38-10-5-11-46(38)18-22(39)16-38/h3-4,6,9,14-15,17,21-24,29,48H,1-2,5,7-8,10-13,16,18-19H2/t21?,22-,23?,24?,29?,38+/m1/s1.

What are the key properties of [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate?

[5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate has a molecular weight of 703.74 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-difluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(1-hydroxyprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 168899668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).