2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline

C32H34F2N4O5S2 — CID 118897382

IUPAC2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(S(C)(=O)=O)CC3)cc3c(-c4cc(NCC5CCOCC5)c(F)cc4F)ccnc32)cc1
InChIInChI=1S/C32H34F2N4O5S2/c1-21-3-5-24(6-4-21)45(41,42)38-31(23-8-13-37(14-9-23)44(2,39)40)18-27-25(7-12-35-32(27)38)26-17-30(29(34)19-28(26)33)36-20-22-10-15-43-16-11-22/h3-8,12,17-19,22,36H,9-11,13-16,20H2,1-2H3
InChIKeyHZDGIBBEAPXHJV-UHFFFAOYSA-N
MW656.78 g/mol
LogP5.41
Rot. Bonds8

About 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline

2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline (PubChem CID 118897382) has the molecular formula C32H34F2N4O5S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
PubChem CID118897382
Molecular FormulaC32H34F2N4O5S2
Molecular Weight656.78 g/mol
Exact Mass656.19
IUPAC Name2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(S(C)(=O)=O)CC3)cc3c(-c4cc(NCC5CCOCC5)c(F)cc4F)ccnc32)cc1
InChIInChI=1S/C32H34F2N4O5S2/c1-21-3-5-24(6-4-21)45(41,42)38-31(23-8-13-37(14-9-23)44(2,39)40)18-27-25(7-12-35-32(27)38)26-17-30(29(34)19-28(26)33)36-20-22-10-15-43-16-11-22/h3-8,12,17-19,22,36H,9-11,13-16,20H2,1-2H3
InChIKeyHZDGIBBEAPXHJV-UHFFFAOYSA-N
XLogP5.41
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline (CID 118897382) is 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline is Cc1ccc(S(=O)(=O)n2c(C3=CCN(S(C)(=O)=O)CC3)cc3c(-c4cc(NCC5CCOCC5)c(F)cc4F)ccnc32)cc1.
What is the InChIKey of 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The InChIKey is HZDGIBBEAPXHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O5S2/c1-21-3-5-24(6-4-21)45(41,42)38-31(23-8-13-37(14-9-23)44(2,39)40)18-27-25(7-12-35-32(27)38)26-17-30(29(34)19-28(26)33)36-20-22-10-15-43-16-11-22/h3-8,12,17-19,22,36H,9-11,13-16,20H2,1-2H3.
What are the key properties of 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline has a molecular weight of 656.78 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 118897382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).