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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C36H33FN8O9 — CID 166661983

IUPAC6-[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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC=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)c2c1C#N)N(C)C(=O)OCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C36H33FN8O9/c1-18(37)9-25(44(4)36(52)54-17-53-28(48)6-5-27(46)47)30-22(11-38)29-31(45-8-7-19-14-42(2)16-26(19)45)23(13-39-33(29)41-30)20-10-21-32(49)24(35(50)51)15-43(3)34(21)40-12-20/h5-6,9-10,12-13,15,19,26H,1,7-8,14,16-17H2,2-4H3,(H,39,41)(H,46,47)(H,50,51)/b6-5+,25-9+/t19-,26+/m0/s1
InChIKeyMKXCGZOFLCIFLC-OZHCLBDESA-N
MW740.70 g/mol
LogP3.22
Rot. Bonds10

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-cyano-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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 166661983) has the molecular formula C36H33FN8O9 and a molecular weight of 740.70 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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID166661983
Molecular FormulaC36H33FN8O9
Molecular Weight740.70 g/mol
Exact Mass740.24
IUPAC Name6-[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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC=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)c2c1C#N)N(C)C(=O)OCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C36H33FN8O9/c1-18(37)9-25(44(4)36(52)54-17-53-28(48)6-5-27(46)47)30-22(11-38)29-31(45-8-7-19-14-42(2)16-26(19)45)23(13-39-33(29)41-30)20-10-21-32(49)24(35(50)51)15-43(3)34(21)40-12-20/h5-6,9-10,12-13,15,19,26H,1,7-8,14,16-17H2,2-4H3,(H,39,41)(H,46,47)(H,50,51)/b6-5+,25-9+/t19-,26+/m0/s1
InChIKeyMKXCGZOFLCIFLC-OZHCLBDESA-N
XLogP3.22
TPSA224.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.70
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze 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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

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
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 146509143
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 146454612
benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 146454755
2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 166661997
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135345948
6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 163656831
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 146609396
benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 170090402
6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346410
6-[4-[(3aS,6aS)-5-(3-aminopropyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777933
6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346235

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-cyano-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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 166661983) 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-cyano-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-cyano-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-cyano-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)c2c1C#N)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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MKXCGZOFLCIFLC-OZHCLBDESA-N. The full InChI is InChI=1S/C36H33FN8O9/c1-18(37)9-25(44(4)36(52)54-17-53-28(48)6-5-27(46)47)30-22(11-38)29-31(45-8-7-19-14-42(2)16-26(19)45)23(13-39-33(29)41-30)20-10-21-32(49)24(35(50)51)15-43(3)34(21)40-12-20/h5-6,9-10,12-13,15,19,26H,1,7-8,14,16-17H2,2-4H3,(H,39,41)(H,46,47)(H,50,51)/b6-5+,25-9+/t19-,26+/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-cyano-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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 740.70 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 166661983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).