N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide

C19H21FN4O3S — CID 123866181

IUPACN-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide
SMILESCC1C=c2c(C(=O)c3cccc(NS(=O)(=O)N4CCCC4)c3F)c[nH]c2=NC1
InChIInChI=1S/C19H21FN4O3S/c1-12-9-14-15(11-22-19(14)21-10-12)18(25)13-5-4-6-16(17(13)20)23-28(26,27)24-7-2-3-8-24/h4-6,9,11-12,23H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyJGGPXGUSSMOFDI-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.19
Rot. Bonds5

About N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide

N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 123866181) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID123866181
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide
SMILESCC1C=c2c(C(=O)c3cccc(NS(=O)(=O)N4CCCC4)c3F)c[nH]c2=NC1
InChIInChI=1S/C19H21FN4O3S/c1-12-9-14-15(11-22-19(14)21-10-12)18(25)13-5-4-6-16(17(13)20)23-28(26,27)24-7-2-3-8-24/h4-6,9,11-12,23H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyJGGPXGUSSMOFDI-UHFFFAOYSA-N
XLogP1.19
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide (CID 123866181) is N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide is CC1C=c2c(C(=O)c3cccc(NS(=O)(=O)N4CCCC4)c3F)c[nH]c2=NC1.
What is the InChIKey of N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is JGGPXGUSSMOFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-12-9-14-15(11-22-19(14)21-10-12)18(25)13-5-4-6-16(17(13)20)23-28(26,27)24-7-2-3-8-24/h4-6,9,11-12,23H,2-3,7-8,10H2,1H3,(H,21,22).
What are the key properties of N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide?
N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 404.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(5-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 123866181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).