2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline

C26H25F2N3O3S — CID 90388201

IUPAC2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)cc(C4CC4)c3Nc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C26H25F2N3O3S/c1-31-13-21(18-8-9-29-26(34-2)25(18)31)20-11-15(14-35(3,32)33)10-19(16-4-5-16)24(20)30-23-7-6-17(27)12-22(23)28/h6-13,16,30H,4-5,14H2,1-3H3
InChIKeyNKTFNNSQHOXQTE-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.69
Rot. Bonds7

About 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline

2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (PubChem CID 90388201) has the molecular formula C26H25F2N3O3S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
PubChem CID90388201
Molecular FormulaC26H25F2N3O3S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline
SMILESCOc1nccc2c(-c3cc(CS(C)(=O)=O)cc(C4CC4)c3Nc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C26H25F2N3O3S/c1-31-13-21(18-8-9-29-26(34-2)25(18)31)20-11-15(14-35(3,32)33)10-19(16-4-5-16)24(20)30-23-7-6-17(27)12-22(23)28/h6-13,16,30H,4-5,14H2,1-3H3
InChIKeyNKTFNNSQHOXQTE-UHFFFAOYSA-N
XLogP5.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline (CID 90388201) is 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is COc1nccc2c(-c3cc(CS(C)(=O)=O)cc(C4CC4)c3Nc3ccc(F)cc3F)cn(C)c12.
What is the InChIKey of 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
The InChIKey is NKTFNNSQHOXQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3S/c1-31-13-21(18-8-9-29-26(34-2)25(18)31)20-11-15(14-35(3,32)33)10-19(16-4-5-16)24(20)30-23-7-6-17(27)12-22(23)28/h6-13,16,30H,4-5,14H2,1-3H3.
What are the key properties of 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline?
2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline has a molecular weight of 497.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(2,4-difluorophenyl)-6-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 90388201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).