[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate

C41H46F4N6O7 — CID 177326001

About [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate

[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate (PubChem CID 177326001) has the molecular formula C41H46F4N6O7 and a molecular weight of 810.85 g/mol. Its IUPAC name is [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate
• PubChem CID: 177326001
• Molecular Formula: C41H46F4N6O7
• Molecular Weight: 810.85 g/mol
• Exact Mass: 810.34
• IUPAC Name: [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate
• SMILES: CC1C[C@@H](F)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OCOC(=O)N5CCOCC5)cc5ccc(F)c(CCCOC=O)c45)ncc23)C1
• InChI: InChI=1S/C41H46F4N6O7/c1-25-14-27(42)20-50(19-25)38-32-18-46-36(35(45)37(32)47-39(48-38)56-22-41-7-3-8-51(41)21-28(43)17-41)31-16-29(57-24-58-40(53)49-9-12-54-13-10-49)15-26-5-6-33(44)30(34(26)31)4-2-11-55-23-52/h5-6,15-16,18,23,25,27-28H,2-4,7-14,17,19-22,24H2,1H3/t25?,27-,28-,41+/m1/s1
• InChIKey: BBYBKAJZQZRBMX-ONPAPWLNSA-N
• XLogP: 6.17
• TPSA: 128.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.85
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate?

The IUPAC name of [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate (CID 177326001) is [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate.

What is the SMILES notation for [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate?

The canonical SMILES for [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate is CC1C[C@@H](F)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(OCOC(=O)N5CCOCC5)cc5ccc(F)c(CCCOC=O)c45)ncc23)C1.

What is the InChIKey of [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate?

The InChIKey is BBYBKAJZQZRBMX-ONPAPWLNSA-N. The full InChI is InChI=1S/C41H46F4N6O7/c1-25-14-27(42)20-50(19-25)38-32-18-46-36(35(45)37(32)47-39(48-38)56-22-41-7-3-8-51(41)21-28(43)17-41)31-16-29(57-24-58-40(53)49-9-12-54-13-10-49)15-26-5-6-33(44)30(34(26)31)4-2-11-55-23-52/h5-6,15-16,18,23,25,27-28H,2-4,7-14,17,19-22,24H2,1H3/t25?,27-,28-,41+/m1/s1.

What are the key properties of [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate?

[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate has a molecular weight of 810.85 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate is sourced from PubChem (CID 177326001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).