N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C19H16F3N3O5S — CID 24871984

IUPACN-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(C(F)(F)F)o1)C2)S(C)(=O)=O
InChIInChI=1S/C19H16F3N3O5S/c1-24(31(2,28)29)16-11-4-3-7-23-15(11)17(26)14-12(16)9-25(18(14)27)8-10-5-6-13(30-10)19(20,21)22/h3-7,26H,8-9H2,1-2H3
InChIKeyZUGFDZQKIORBTD-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.10
Rot. Bonds4

About N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24871984) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24871984
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC NameN-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(C(F)(F)F)o1)C2)S(C)(=O)=O
InChIInChI=1S/C19H16F3N3O5S/c1-24(31(2,28)29)16-11-4-3-7-23-15(11)17(26)14-12(16)9-25(18(14)27)8-10-5-6-13(30-10)19(20,21)22/h3-7,26H,8-9H2,1-2H3
InChIKeyZUGFDZQKIORBTD-UHFFFAOYSA-N
XLogP3.10
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24871984) is N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(C(F)(F)F)o1)C2)S(C)(=O)=O.
What is the InChIKey of N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is ZUGFDZQKIORBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-24(31(2,28)29)16-11-4-3-7-23-15(11)17(26)14-12(16)9-25(18(14)27)8-10-5-6-13(30-10)19(20,21)22/h3-7,26H,8-9H2,1-2H3.
What are the key properties of N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 455.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-hydroxy-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24871984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).