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

C18H18F3N3O3S — CID 90415431

IUPAC2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC(F)(F)F)cn(C)c12
InChIInChI=1S/C18H18F3N3O3S/c1-24-9-14(12-6-7-22-17(27-2)16(12)24)13-8-11(28(3,25)26)4-5-15(13)23-10-18(19,20)21/h4-9,23H,10H2,1-3H3
InChIKeyNSDRISJWCGVZGG-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.63
Rot. Bonds5

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

2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 90415431) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID90415431
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC(F)(F)F)cn(C)c12
InChIInChI=1S/C18H18F3N3O3S/c1-24-9-14(12-6-7-22-17(27-2)16(12)24)13-8-11(28(3,25)26)4-5-15(13)23-10-18(19,20)21/h4-9,23H,10H2,1-3H3
InChIKeyNSDRISJWCGVZGG-UHFFFAOYSA-N
XLogP3.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)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 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline (CID 90415431) is 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline is COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC(F)(F)F)cn(C)c12.
What is the InChIKey of 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NSDRISJWCGVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-24-9-14(12-6-7-22-17(27-2)16(12)24)13-8-11(28(3,25)26)4-5-15(13)23-10-18(19,20)21/h4-9,23H,10H2,1-3H3.
What are the key properties of 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 413.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 90415431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).