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

C24H18F3N5O3S — CID 162491507

IUPAC3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1
InChIInChI=1S/C24H18F3N5O3S/c1-13-20(14(2)35-31-13)19-10-9-16-17(12-32(22(16)29-19)15-7-5-4-6-8-15)21-18(24(25,26)27)11-28-23(30-21)36(3,33)34/h4-12H,1-3H3
InChIKeyIPXMHOYZGUBPFH-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.18
Rot. Bonds4

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

3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 162491507) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole
PubChem CID162491507
Molecular FormulaC24H18F3N5O3S
Molecular Weight513.50 g/mol
Exact Mass513.11
IUPAC Name3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1
InChIInChI=1S/C24H18F3N5O3S/c1-13-20(14(2)35-31-13)19-10-9-16-17(12-32(22(16)29-19)15-7-5-4-6-8-15)21-18(24(25,26)27)11-28-23(30-21)36(3,33)34/h4-12H,1-3H3
InChIKeyIPXMHOYZGUBPFH-UHFFFAOYSA-N
XLogP5.18
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 66801186
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 66801246
3,5-Dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole
CID 127045872
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
1-[4-[[5-(3,5-Dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1-piperidyl]-2,2,2-trifluoro-ethanone
CID 117628223
4-[3-[1-(4,4-Difluorocyclohexyl)propyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628258
4-[3-[(4,4-Difluoro-cyclohexyl)-methoxy-methyl]-1-ethylsulfonyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628512
US9725449, Example 222
CID 122686564
4-[3-[(4,4-Difluorocyclohexyl)-methoxymethyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 132099513
4-[3-[(4,4-Difluorocyclohexyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 132099514

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole (CID 162491507) is 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-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-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.
What is the InChIKey of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is IPXMHOYZGUBPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3S/c1-13-20(14(2)35-31-13)19-10-9-16-17(12-32(22(16)29-19)15-7-5-4-6-8-15)21-18(24(25,26)27)11-28-23(30-21)36(3,33)34/h4-12H,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 513.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 162491507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).