N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide

C25H19F3N4O4S2 — CID 155524286

IUPACN-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4S2/c1-32-13-16-9-14(11-29-22(16)24(32)33)19-7-8-20(37-19)15-10-18(23(36-2)30-12-15)31-38(34,35)21-6-4-3-5-17(21)25(26,27)28/h3-12,31H,13H2,1-2H3
InChIKeyDJMFZWCDWOMIOE-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.29
Rot. Bonds6

About N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 155524286) has the molecular formula C25H19F3N4O4S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID155524286
Molecular FormulaC25H19F3N4O4S2
Molecular Weight560.58 g/mol
Exact Mass560.08
IUPAC NameN-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4S2/c1-32-13-16-9-14(11-29-22(16)24(32)33)19-7-8-20(37-19)15-10-18(23(36-2)30-12-15)31-38(34,35)21-6-4-3-5-17(21)25(26,27)28/h3-12,31H,13H2,1-2H3
InChIKeyDJMFZWCDWOMIOE-UHFFFAOYSA-N
XLogP5.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide (CID 155524286) is N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide is COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DJMFZWCDWOMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S2/c1-32-13-16-9-14(11-29-22(16)24(32)33)19-7-8-20(37-19)15-10-18(23(36-2)30-12-15)31-38(34,35)21-6-4-3-5-17(21)25(26,27)28/h3-12,31H,13H2,1-2H3.
What are the key properties of N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 560.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[5-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)thiophen-2-yl]-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155524286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).