6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H28F2N6O3 — CID 159866536

IUPAC6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CC[C@H]4CN(C)CC43)c1-2
InChIInChI=1S/C30H28F2N6O3/c1-3-14-7-21(31)26(32)24-17(14)8-22-25(24)27(37-5-4-15-11-36(2)13-23(15)37)19(10-34-22)16-6-18-28(39)20(30(40)41)12-38(33)29(18)35-9-16/h6-7,9-10,12,15,23H,3-5,8,11,13,33H2,1-2H3,(H,40,41)/t15-,23?/m0/s1
InChIKeyNRUKKHPDQSCPQR-NGMICRHFSA-N
MW558.59 g/mol
LogP3.42
Rot. Bonds4

About 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159866536) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID159866536
Molecular FormulaC30H28F2N6O3
Molecular Weight558.59 g/mol
Exact Mass558.22
IUPAC Name6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CC[C@H]4CN(C)CC43)c1-2
InChIInChI=1S/C30H28F2N6O3/c1-3-14-7-21(31)26(32)24-17(14)8-22-25(24)27(37-5-4-15-11-36(2)13-23(15)37)19(10-34-22)16-6-18-28(39)20(30(40)41)12-38(33)29(18)35-9-16/h6-7,9-10,12,15,23H,3-5,8,11,13,33H2,1-2H3,(H,40,41)/t15-,23?/m0/s1
InChIKeyNRUKKHPDQSCPQR-NGMICRHFSA-N
XLogP3.42
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 161479311
6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 152830227
6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 159648526
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
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 160729113
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 159544267
ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 161222850
6-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 158496305
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-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346187
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
6-[5,6-difluoro-4-(4-methoxypiperidin-1-yl)-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 159939871

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159866536) is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CC[C@H]4CN(C)CC43)c1-2.
What is the InChIKey of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is NRUKKHPDQSCPQR-NGMICRHFSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c1-3-14-7-21(31)26(32)24-17(14)8-22-25(24)27(37-5-4-15-11-36(2)13-23(15)37)19(10-34-22)16-6-18-28(39)20(30(40)41)12-38(33)29(18)35-9-16/h6-7,9-10,12,15,23H,3-5,8,11,13,33H2,1-2H3,(H,40,41)/t15-,23?/m0/s1.
What are the key properties of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-ethyl-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159866536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).