N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide

C18H14F3N5O3S — CID 145453011

IUPACN-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1cc2c(cn1)C1N=NC=C1C(=O)N2CC(F)(F)F
InChIInChI=1S/C18H14F3N5O3S/c1-22-30(28,29)15-5-3-2-4-10(15)13-6-14-11(7-23-13)16-12(8-24-25-16)17(27)26(14)9-18(19,20)21/h2-8,16,22H,9H2,1H3
InChIKeyCDMPEKGTYIJBOH-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.96
Rot. Bonds4

About N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide

N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide (PubChem CID 145453011) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide
PubChem CID145453011
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC NameN-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1cc2c(cn1)C1N=NC=C1C(=O)N2CC(F)(F)F
InChIInChI=1S/C18H14F3N5O3S/c1-22-30(28,29)15-5-3-2-4-10(15)13-6-14-11(7-23-13)16-12(8-24-25-16)17(27)26(14)9-18(19,20)21/h2-8,16,22H,9H2,1H3
InChIKeyCDMPEKGTYIJBOH-UHFFFAOYSA-N
XLogP2.96
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide?
The IUPAC name of N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide (CID 145453011) is N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1cc2c(cn1)C1N=NC=C1C(=O)N2CC(F)(F)F.
What is the InChIKey of N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide?
The InChIKey is CDMPEKGTYIJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c1-22-30(28,29)15-5-3-2-4-10(15)13-6-14-11(7-23-13)16-12(8-24-25-16)17(27)26(14)9-18(19,20)21/h2-8,16,22H,9H2,1H3.
What are the key properties of N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide?
N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide has a molecular weight of 437.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]benzenesulfonamide is sourced from PubChem (CID 145453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).