6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C35H33F2N7O9 — CID 146509116

About 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146509116) has the molecular formula C35H33F2N7O9 and a molecular weight of 733.68 g/mol. Its IUPAC name is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146509116
• Molecular Formula: C35H33F2N7O9
• Molecular Weight: 733.68 g/mol
• Exact Mass: 733.23
• IUPAC Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: C=C(F)/C=C(\c1[nH]c2ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c2c1F)N(C)C(=O)OCOC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C35H33F2N7O9/c1-17(36)9-23(43(4)35(51)53-16-52-26(47)6-5-25(45)46)29-28(37)27-30(44-8-7-18-13-41(2)15-24(18)44)21(12-38-32(27)40-29)19-10-20-31(48)22(34(49)50)14-42(3)33(20)39-11-19/h5-6,9-12,14,18,24H,1,7-8,13,15-16H2,2-4H3,(H,38,40)(H,45,46)(H,49,50)/b6-5+,23-9+/t18-,24+/m0/s1
• InChIKey: ZBNNXISGIWIWPD-ICGXXXIZSA-N
• XLogP: 3.49
• TPSA: 200.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146509116) is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is C=C(F)/C=C(\c1[nH]c2ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c2c1F)N(C)C(=O)OCOC(=O)/C=C/C(=O)O.

What is the InChIKey of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is ZBNNXISGIWIWPD-ICGXXXIZSA-N. The full InChI is InChI=1S/C35H33F2N7O9/c1-17(36)9-23(43(4)35(51)53-16-52-26(47)6-5-25(45)46)29-28(37)27-30(44-8-7-18-13-41(2)15-24(18)44)21(12-38-32(27)40-29)19-10-20-31(48)22(34(49)50)14-42(3)33(20)39-11-19/h5-6,9-12,14,18,24H,1,7-8,13,15-16H2,2-4H3,(H,38,40)(H,45,46)(H,49,50)/b6-5+,23-9+/t18-,24+/m0/s1.

What are the key properties of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 733.68 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-[(1E)-1-[[(E)-3-carboxyprop-2-enoyl]oxymethoxycarbonyl-methylamino]-3-fluorobuta-1,3-dienyl]-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146509116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).