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

C22H21F3N6O4S — CID 139331006

IUPAC3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C22H21F3N6O4S/c1-11-17(12(2)35-30-11)15-8-7-13-18(29-31(20(13)27-15)16-6-4-5-9-34-16)19-14(22(23,24)25)10-26-21(28-19)36(3,32)33/h7-8,10,16H,4-6,9H2,1-3H3
InChIKeyGCJXCXCGZPJWIB-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.28
Rot. Bonds4

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

3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 139331006) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole
PubChem CID139331006
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C22H21F3N6O4S/c1-11-17(12(2)35-30-11)15-8-7-13-18(29-31(20(13)27-15)16-6-4-5-9-34-16)19-14(22(23,24)25)10-26-21(28-19)36(3,32)33/h7-8,10,16H,4-6,9H2,1-3H3
InChIKeyGCJXCXCGZPJWIB-UHFFFAOYSA-N
XLogP4.28
TPSA125.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole (CID 139331006) is 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is GCJXCXCGZPJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-11-17(12(2)35-30-11)15-8-7-13-18(29-31(20(13)27-15)16-6-4-5-9-34-16)19-14(22(23,24)25)10-26-21(28-19)36(3,32)33/h7-8,10,16H,4-6,9H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 522.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 139331006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).