1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile

C20H12F3N5O2S2 — CID 175932190

IUPAC1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCSc1ncc(C(F)(F)F)c(-c2cc3ccc(C#N)nc3n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H12F3N5O2S2/c1-31-19-25-11-15(20(21,22)23)17(27-19)16-9-12-7-8-13(10-24)26-18(12)28(16)32(29,30)14-5-3-2-4-6-14/h2-9,11H,1H3
InChIKeyXBUWXUPIXUHRDR-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.34
Rot. Bonds4

About 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile

1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 175932190) has the molecular formula C20H12F3N5O2S2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID175932190
Molecular FormulaC20H12F3N5O2S2
Molecular Weight475.48 g/mol
Exact Mass475.04
IUPAC Name1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCSc1ncc(C(F)(F)F)c(-c2cc3ccc(C#N)nc3n2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H12F3N5O2S2/c1-31-19-25-11-15(20(21,22)23)17(27-19)16-9-12-7-8-13(10-24)26-18(12)28(16)32(29,30)14-5-3-2-4-6-14/h2-9,11H,1H3
InChIKeyXBUWXUPIXUHRDR-UHFFFAOYSA-N
XLogP4.34
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 175932190) is 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is CSc1ncc(C(F)(F)F)c(-c2cc3ccc(C#N)nc3n2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is XBUWXUPIXUHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O2S2/c1-31-19-25-11-15(20(21,22)23)17(27-19)16-9-12-7-8-13(10-24)26-18(12)28(16)32(29,30)14-5-3-2-4-6-14/h2-9,11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 475.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 175932190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).