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

C28H26F2N8O3 — CID 163656831

IUPAC6-[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
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CCC4CN(C)C[C@H]43)c12
InChIInChI=1S/C28H26F2N8O3/c1-32-18-6-17(29)22(30)20-21-24(37-4-3-12-9-36(2)11-19(12)37)15(8-33-26(21)35-23(18)20)13-5-14-25(39)16(28(40)41)10-38(31)27(14)34-7-13/h5-8,10,12,19,32H,3-4,9,11,31H2,1-2H3,(H,33,35)(H,40,41)/t12?,19-/m1/s1
InChIKeyIQYHGWLEVGOYMB-FKWGRNQDSA-N
MW560.57 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 163656831) has the molecular formula C28H26F2N8O3 and a molecular weight of 560.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163656831
Molecular FormulaC28H26F2N8O3
Molecular Weight560.57 g/mol
Exact Mass560.21
IUPAC Name6-[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
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CCC4CN(C)C[C@H]43)c12
InChIInChI=1S/C28H26F2N8O3/c1-32-18-6-17(29)22(30)20-21-24(37-4-3-12-9-36(2)11-19(12)37)15(8-33-26(21)35-23(18)20)13-5-14-25(39)16(28(40)41)10-38(31)27(14)34-7-13/h5-8,10,12,19,32H,3-4,9,11,31H2,1-2H3,(H,33,35)(H,40,41)/t12?,19-/m1/s1
InChIKeyIQYHGWLEVGOYMB-FKWGRNQDSA-N
XLogP2.97
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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]-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-[(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-[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-[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-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-[(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-[(3aS,6aS)-5-(2-hydroxyethyl)-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 135346777
6-[5,6-difluoro-4-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135345888
6-[5,6-difluoro-4-[5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142439440
6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346392
6-[4-[(7aR)-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-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 155248048
6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4N)c(N3CCC4CN(C)C[C@H]43)c12.
What is the InChIKey of 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?
The InChIKey is IQYHGWLEVGOYMB-FKWGRNQDSA-N. The full InChI is InChI=1S/C28H26F2N8O3/c1-32-18-6-17(29)22(30)20-21-24(37-4-3-12-9-36(2)11-19(12)37)15(8-33-26(21)35-23(18)20)13-5-14-25(39)16(28(40)41)10-38(31)27(14)34-7-13/h5-8,10,12,19,32H,3-4,9,11,31H2,1-2H3,(H,33,35)(H,40,41)/t12?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.57 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163656831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).