2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile

C29H21F2N3O5S2 — CID 159319164

IUPAC2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile
SMILESCc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccn(S(=O)(=O)Cc3ccccc3)c2n1
InChIInChI=1S/C29H21F2N3O5S2/c1-19-15-24(23-11-13-34(29(23)33-19)41(37,38)18-20-5-3-2-4-6-20)25-17-22(40(35,36)14-12-32)8-10-27(25)39-28-9-7-21(30)16-26(28)31/h2-11,13,15-17H,14,18H2,1H3
InChIKeyLDNLPCGFAFJYRM-UHFFFAOYSA-N
MW593.63 g/mol
LogP5.76
Rot. Bonds8

About 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile

2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile (PubChem CID 159319164) has the molecular formula C29H21F2N3O5S2 and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile
PubChem CID159319164
Molecular FormulaC29H21F2N3O5S2
Molecular Weight593.63 g/mol
Exact Mass593.09
IUPAC Name2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile
SMILESCc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccn(S(=O)(=O)Cc3ccccc3)c2n1
InChIInChI=1S/C29H21F2N3O5S2/c1-19-15-24(23-11-13-34(29(23)33-19)41(37,38)18-20-5-3-2-4-6-20)25-17-22(40(35,36)14-12-32)8-10-27(25)39-28-9-7-21(30)16-26(28)31/h2-11,13,15-17H,14,18H2,1H3
InChIKeyLDNLPCGFAFJYRM-UHFFFAOYSA-N
XLogP5.76
TPSA119.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile 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

3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86287960
1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 175733704
4-(2,4-difluorophenoxy)-1-ethylsulfonyl-6-methoxyindole
CID 167433343
N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 175219554
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 134516589
N-[4-(2,4-difluorophenoxy)-5-(2,6-dimethyl-4-pyridinyl)-2-pyrazol-1-ylphenyl]ethanesulfonamide
CID 163214168
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 123982512
N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 163214227
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine
CID 149366781
3-[2-(2,4-difluorophenoxy)-5-(morpholin-4-ylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86288169

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile (CID 159319164) is 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile is Cc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccn(S(=O)(=O)Cc3ccccc3)c2n1.
What is the InChIKey of 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile?
The InChIKey is LDNLPCGFAFJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O5S2/c1-19-15-24(23-11-13-34(29(23)33-19)41(37,38)18-20-5-3-2-4-6-20)25-17-22(40(35,36)14-12-32)8-10-27(25)39-28-9-7-21(30)16-26(28)31/h2-11,13,15-17H,14,18H2,1H3.
What are the key properties of 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile?
2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile has a molecular weight of 593.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile is sourced from PubChem (CID 159319164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).