N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline

C23H21F2N3O3S — CID 90388149

IUPACN-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C23H21F2N3O3S/c1-28-12-18(16-8-9-26-23(31-2)22(16)28)17-10-14(13-32(3,29)30)4-6-20(17)27-21-7-5-15(24)11-19(21)25/h4-12,27H,13H2,1-3H3
InChIKeyGBGCSURMYFWDMZ-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.82
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline

N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (PubChem CID 90388149) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
PubChem CID90388149
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC NameN-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C23H21F2N3O3S/c1-28-12-18(16-8-9-26-23(31-2)22(16)28)17-10-14(13-32(3,29)30)4-6-20(17)27-21-7-5-15(24)11-19(21)25/h4-12,27H,13H2,1-3H3
InChIKeyGBGCSURMYFWDMZ-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline 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-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The IUPAC name of N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (CID 90388149) is N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is COc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3F)cn(C)c12.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The InChIKey is GBGCSURMYFWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-28-12-18(16-8-9-26-23(31-2)22(16)28)17-10-14(13-32(3,29)30)4-6-20(17)27-21-7-5-15(24)11-19(21)25/h4-12,27H,13H2,1-3H3.
What are the key properties of N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline has a molecular weight of 457.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 90388149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).