5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C28H30F6N4O8 — CID 118951126

IUPAC5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(NC)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O4.2C2HF3O2/c1-4-15-20(26-23(30)19(22(15)29)24(31)32)12-5-6-18-13(7-12)8-14(27(18)3)9-28-10-16-17(11-28)21(16)25-2;2*3-2(4,5)1(6)7/h5-8,16-17,21,25H,4,9-11H2,1-3H3,(H,31,32)(H2,26,29,30);2*(H,6,7)/t16-,17+,21?;;
InChIKeyPDVLTQPUZHIZJC-RMLLBBFRSA-N
MW664.56 g/mol
LogP3.42
Rot. Bonds6

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118951126) has the molecular formula C28H30F6N4O8 and a molecular weight of 664.56 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118951126
Molecular FormulaC28H30F6N4O8
Molecular Weight664.56 g/mol
Exact Mass664.20
IUPAC Name5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(NC)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O4.2C2HF3O2/c1-4-15-20(26-23(30)19(22(15)29)24(31)32)12-5-6-18-13(7-12)8-14(27(18)3)9-28-10-16-17(11-28)21(16)25-2;2*3-2(4,5)1(6)7/h5-8,16-17,21,25H,4,9-11H2,1-3H3,(H,31,32)(H2,26,29,30);2*(H,6,7)/t16-,17+,21?;;
InChIKeyPDVLTQPUZHIZJC-RMLLBBFRSA-N
XLogP3.42
TPSA185.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.56
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118951126) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(NC)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PDVLTQPUZHIZJC-RMLLBBFRSA-N. The full InChI is InChI=1S/C24H28N4O4.2C2HF3O2/c1-4-15-20(26-23(30)19(22(15)29)24(31)32)12-5-6-18-13(7-12)8-14(27(18)3)9-28-10-16-17(11-28)21(16)25-2;2*3-2(4,5)1(6)7/h5-8,16-17,21,25H,4,9-11H2,1-3H3,(H,31,32)(H2,26,29,30);2*(H,6,7)/t16-,17+,21?;;.
What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 664.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118951126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).