N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide

C22H20FN3O3S — CID 67570948

IUPACN-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide
SMILESCc1ccc(F)cc1C(=O)C1CNc2nccc(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C22H20FN3O3S/c1-13-6-7-15(23)11-18(13)21(27)19-12-25-22-20(19)17(8-9-24-22)14-4-3-5-16(10-14)26-30(2,28)29/h3-11,19,26H,12H2,1-2H3,(H,24,25)
InChIKeyXPXVWSVRYCFESZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.96
Rot. Bonds5

About N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide

N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide (PubChem CID 67570948) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide
PubChem CID67570948
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide
SMILESCc1ccc(F)cc1C(=O)C1CNc2nccc(-c3cccc(NS(C)(=O)=O)c3)c21
InChIInChI=1S/C22H20FN3O3S/c1-13-6-7-15(23)11-18(13)21(27)19-12-25-22-20(19)17(8-9-24-22)14-4-3-5-16(10-14)26-30(2,28)29/h3-11,19,26H,12H2,1-2H3,(H,24,25)
InChIKeyXPXVWSVRYCFESZ-UHFFFAOYSA-N
XLogP3.96
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide (CID 67570948) is N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide is Cc1ccc(F)cc1C(=O)C1CNc2nccc(-c3cccc(NS(C)(=O)=O)c3)c21.
What is the InChIKey of N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide?
The InChIKey is XPXVWSVRYCFESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-13-6-7-15(23)11-18(13)21(27)19-12-25-22-20(19)17(8-9-24-22)14-4-3-5-16(10-14)26-30(2,28)29/h3-11,19,26H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide?
N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).