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

C24H18F3N5O5S2 — CID 139330680

IUPAC4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H18F3N5O5S2/c1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyBKNCTGCJEQOSFD-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.42
Rot. Bonds5

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

4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 139330680) has the molecular formula C24H18F3N5O5S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID139330680
Molecular FormulaC24H18F3N5O5S2
Molecular Weight577.57 g/mol
Exact Mass577.07
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H18F3N5O5S2/c1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyBKNCTGCJEQOSFD-UHFFFAOYSA-N
XLogP4.42
TPSA137.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole (CID 139330680) is 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-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]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-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]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BKNCTGCJEQOSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O5S2/c1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 577.57 g/mol, XLogP of 4.42, 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]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 139330680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).