N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

C28H22FN5O3S — CID 156635829

IUPACN-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIInChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33)
InChIKeyAFFJTSUEUAVTPG-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.21
Rot. Bonds8

About N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 156635829) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
PubChem CID156635829
Molecular FormulaC28H22FN5O3S
Molecular Weight527.58 g/mol
Exact Mass527.14
IUPAC NameN-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIInChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33)
InChIKeyAFFJTSUEUAVTPG-UHFFFAOYSA-N
XLogP5.21
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

Vemurafenib
CID 42611257
Plx-4720
CID 24180719
Plx8394
CID 90116675
Plx4032
CID 53438230
Darizmetinib
CID 139369660
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
CID 44223627
N-[3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118165924
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162644901
2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide
CID 11668988

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 156635829) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12.
What is the InChIKey of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is AFFJTSUEUAVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33).
What are the key properties of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 527.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 156635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).