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

C22H25F3N4O2S — CID 127047680

IUPAC1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21
InChIInChI=1S/C22H25F3N4O2S/c1-15(2)14-32(30,31)29-10-7-18-19(16-3-5-17(6-4-16)22(23,24)25)13-20(27-21(18)29)28-11-8-26-9-12-28/h3-7,10,13,15,26H,8-9,11-12,14H2,1-2H3
InChIKeyCRZWHAXESOORIJ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.97
Rot. Bonds5

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

1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 127047680) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID127047680
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21
InChIInChI=1S/C22H25F3N4O2S/c1-15(2)14-32(30,31)29-10-7-18-19(16-3-5-17(6-4-16)22(23,24)25)13-20(27-21(18)29)28-11-8-26-9-12-28/h3-7,10,13,15,26H,8-9,11-12,14H2,1-2H3
InChIKeyCRZWHAXESOORIJ-UHFFFAOYSA-N
XLogP3.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 127047680) is 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21.
What is the InChIKey of 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is CRZWHAXESOORIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-15(2)14-32(30,31)29-10-7-18-19(16-3-5-17(6-4-16)22(23,24)25)13-20(27-21(18)29)28-11-8-26-9-12-28/h3-7,10,13,15,26H,8-9,11-12,14H2,1-2H3.
What are the key properties of 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 466.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127047680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).