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

C23H16F3N5O5S2 — CID 139330718

IUPAC4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C23H16F3N5O5S2/c1-13-17(12-36-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)37(2,32)33)11-31(21(15)28-19)38(34,35)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyPTGFLUIQLAQGHO-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.12
Rot. Bonds5

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

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole (PubChem CID 139330718) has the molecular formula C23H16F3N5O5S2 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-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-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
PubChem CID139330718
Molecular FormulaC23H16F3N5O5S2
Molecular Weight563.54 g/mol
Exact Mass563.05
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C23H16F3N5O5S2/c1-13-17(12-36-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)37(2,32)33)11-31(21(15)28-19)38(34,35)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyPTGFLUIQLAQGHO-UHFFFAOYSA-N
XLogP4.12
TPSA137.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-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-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole (CID 139330718) is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole is Cc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
The InChIKey is PTGFLUIQLAQGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5S2/c1-13-17(12-36-30-13)19-9-8-15-16(20-18(23(24,25)26)10-27-22(29-20)37(2,32)33)11-31(21(15)28-19)38(34,35)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole has a molecular weight of 563.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 139330718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).