4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline

C27H29FN4O4S2 — CID 118897362

IUPAC4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
SMILESCS(=O)(=O)c1cccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCN(S(C)(=O)=O)CC5)cc34)c2)c1
InChIInChI=1S/C27H29FN4O4S2/c1-37(33,34)21-5-3-4-18(14-21)17-30-20-6-7-25(28)23(15-20)22-8-11-29-27-24(22)16-26(31-27)19-9-12-32(13-10-19)38(2,35)36/h3-8,11,14-16,19,30H,9-10,12-13,17H2,1-2H3,(H,29,31)
InChIKeyACIUDJPUIMVDDG-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.52
Rot. Bonds7

About 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline

4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline (PubChem CID 118897362) has the molecular formula C27H29FN4O4S2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
PubChem CID118897362
Molecular FormulaC27H29FN4O4S2
Molecular Weight556.69 g/mol
Exact Mass556.16
IUPAC Name4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
SMILESCS(=O)(=O)c1cccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCN(S(C)(=O)=O)CC5)cc34)c2)c1
InChIInChI=1S/C27H29FN4O4S2/c1-37(33,34)21-5-3-4-18(14-21)17-30-20-6-7-25(28)23(15-20)22-8-11-29-27-24(22)16-26(31-27)19-9-12-32(13-10-19)38(2,35)36/h3-8,11,14-16,19,30H,9-10,12-13,17H2,1-2H3,(H,29,31)
InChIKeyACIUDJPUIMVDDG-UHFFFAOYSA-N
XLogP4.52
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?
The IUPAC name of 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline (CID 118897362) is 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline.
What is the SMILES notation for 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?
The canonical SMILES for 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline is CS(=O)(=O)c1cccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCN(S(C)(=O)=O)CC5)cc34)c2)c1.
What is the InChIKey of 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?
The InChIKey is ACIUDJPUIMVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S2/c1-37(33,34)21-5-3-4-18(14-21)17-30-20-6-7-25(28)23(15-20)22-8-11-29-27-24(22)16-26(31-27)19-9-12-32(13-10-19)38(2,35)36/h3-8,11,14-16,19,30H,9-10,12-13,17H2,1-2H3,(H,29,31).
What are the key properties of 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?
4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline has a molecular weight of 556.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline is sourced from PubChem (CID 118897362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).