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

C23H22FN3O3S — CID 90388398

IUPACN-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3)cn(C)c12
InChIInChI=1S/C23H22FN3O3S/c1-27-13-20(18-10-11-25-23(30-2)22(18)27)19-12-15(14-31(3,28)29)4-9-21(19)26-17-7-5-16(24)6-8-17/h4-13,26H,14H2,1-3H3
InChIKeyFOKUDCMWHQFCJW-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.68
Rot. Bonds6

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

N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (PubChem CID 90388398) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
PubChem CID90388398
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3)cn(C)c12
InChIInChI=1S/C23H22FN3O3S/c1-27-13-20(18-10-11-25-23(30-2)22(18)27)19-12-15(14-31(3,28)29)4-9-21(19)26-17-7-5-16(24)6-8-17/h4-13,26H,14H2,1-3H3
InChIKeyFOKUDCMWHQFCJW-UHFFFAOYSA-N
XLogP4.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The IUPAC name of N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (CID 90388398) is N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is COc1nccc2c(-c3cc(CS(C)(=O)=O)ccc3Nc3ccc(F)cc3)cn(C)c12.
What is the InChIKey of N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The InChIKey is FOKUDCMWHQFCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-27-13-20(18-10-11-25-23(30-2)22(18)27)19-12-15(14-31(3,28)29)4-9-21(19)26-17-7-5-16(24)6-8-17/h4-13,26H,14H2,1-3H3.
What are the key properties of N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline has a molecular weight of 439.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 90388398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).