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

C22H25F3N4O3S — CID 127047538

IUPAC1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H25F3N4O3S/c1-27-9-11-28(12-10-27)20-15-19(16-3-5-17(6-4-16)22(23,24)25)18-7-8-29(21(18)26-20)33(30,31)14-13-32-2/h3-8,15H,9-14H2,1-2H3
InChIKeySSZMVCXZZWIPDF-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.30
Rot. Bonds6

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

1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 127047538) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID127047538
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H25F3N4O3S/c1-27-9-11-28(12-10-27)20-15-19(16-3-5-17(6-4-16)22(23,24)25)18-7-8-29(21(18)26-20)33(30,31)14-13-32-2/h3-8,15H,9-14H2,1-2H3
InChIKeySSZMVCXZZWIPDF-UHFFFAOYSA-N
XLogP3.30
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 127047538) is 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is COCCS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is SSZMVCXZZWIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-27-9-11-28(12-10-27)20-15-19(16-3-5-17(6-4-16)22(23,24)25)18-7-8-29(21(18)26-20)33(30,31)14-13-32-2/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine?
1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 482.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127047538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).