6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine

C23H27F3N4O2S — CID 127047899

IUPAC6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cccc(C(F)(F)F)c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C23H27F3N4O2S/c1-16(2)15-33(31,32)30-8-7-19-20(17-5-4-6-18(13-17)23(24,25)26)14-21(27-22(19)30)29-11-9-28(3)10-12-29/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyXMZPXAYYBORJQQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.31
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine

6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 127047899) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID127047899
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cccc(C(F)(F)F)c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C23H27F3N4O2S/c1-16(2)15-33(31,32)30-8-7-19-20(17-5-4-6-18(13-17)23(24,25)26)14-21(27-22(19)30)29-11-9-28(3)10-12-29/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyXMZPXAYYBORJQQ-UHFFFAOYSA-N
XLogP4.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 127047899) is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3cccc(C(F)(F)F)c3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is XMZPXAYYBORJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-16(2)15-33(31,32)30-8-7-19-20(17-5-4-6-18(13-17)23(24,25)26)14-21(27-22(19)30)29-11-9-28(3)10-12-29/h4-8,13-14,16H,9-12,15H2,1-3H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 480.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127047899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).