4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole

C23H16F3N5O3S2 — CID 139330679

IUPAC4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4conc4C)ccc23)n1
InChIInChI=1S/C23H16F3N5O3S2/c1-13-17(12-34-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)35-2)11-31(21(15)28-19)36(32,33)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyYUCAKOGXSBOZJP-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.43
Rot. Bonds5

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

4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole (PubChem CID 139330679) has the molecular formula C23H16F3N5O3S2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
PubChem CID139330679
Molecular FormulaC23H16F3N5O3S2
Molecular Weight531.54 g/mol
Exact Mass531.06
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4conc4C)ccc23)n1
InChIInChI=1S/C23H16F3N5O3S2/c1-13-17(12-34-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)35-2)11-31(21(15)28-19)36(32,33)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyYUCAKOGXSBOZJP-UHFFFAOYSA-N
XLogP5.43
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole (CID 139330679) is 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole is CSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4conc4C)ccc23)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
The InChIKey is YUCAKOGXSBOZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3S2/c1-13-17(12-34-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)35-2)11-31(21(15)28-19)36(32,33)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole has a molecular weight of 531.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 139330679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).