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

C22H25F3N4O2S — CID 127045874

IUPAC6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H25F3N4O2S/c1-15(2)32(30,31)29-9-8-18-19(16-4-6-17(7-5-16)22(23,24)25)14-20(26-21(18)29)28-12-10-27(3)11-13-28/h4-9,14-15H,10-13H2,1-3H3
InChIKeyFVPJTSVRXNIKNB-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.06
Rot. Bonds4

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

6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 127045874) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID127045874
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H25F3N4O2S/c1-15(2)32(30,31)29-9-8-18-19(16-4-6-17(7-5-16)22(23,24)25)14-20(26-21(18)29)28-12-10-27(3)11-13-28/h4-9,14-15H,10-13H2,1-3H3
InChIKeyFVPJTSVRXNIKNB-UHFFFAOYSA-N
XLogP4.06
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 127045874) is 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is CC(C)S(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is FVPJTSVRXNIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-15(2)32(30,31)29-9-8-18-19(16-4-6-17(7-5-16)22(23,24)25)14-20(26-21(18)29)28-12-10-27(3)11-13-28/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 466.53 g/mol, XLogP of 4.06, 4 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-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127045874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).