3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid

C34H36F3N7O6S — CID 139331563

IUPAC3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1CCN(C(=O)O)C(C(C)(C)C)C1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H36F3N7O6S/c1-18-26(19(2)50-42-18)24-13-12-21-22(17-44(30(21)39-24)51(47,48)20-10-8-7-9-11-20)27-23(34(35,36)37)16-38-31(40-27)41-28-25(49-6)14-15-43(32(45)46)29(28)33(3,4)5/h7-13,16-17,25,28-29H,14-15H2,1-6H3,(H,45,46)(H,38,40,41)
InChIKeyHISVEFGDOXWHQQ-UHFFFAOYSA-N
MW727.77 g/mol
LogP6.61
Rot. Bonds7

About 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid

3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid (PubChem CID 139331563) has the molecular formula C34H36F3N7O6S and a molecular weight of 727.77 g/mol. Its IUPAC name is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid
PubChem CID139331563
Molecular FormulaC34H36F3N7O6S
Molecular Weight727.77 g/mol
Exact Mass727.24
IUPAC Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1CCN(C(=O)O)C(C(C)(C)C)C1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H36F3N7O6S/c1-18-26(19(2)50-42-18)24-13-12-21-22(17-44(30(21)39-24)51(47,48)20-10-8-7-9-11-20)27-23(34(35,36)37)16-38-31(40-27)41-28-25(49-6)14-15-43(32(45)46)29(28)33(3,4)5/h7-13,16-17,25,28-29H,14-15H2,1-6H3,(H,45,46)(H,38,40,41)
InChIKeyHISVEFGDOXWHQQ-UHFFFAOYSA-N
XLogP6.61
TPSA165.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid (CID 139331563) is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid is COC1CCN(C(=O)O)C(C(C)(C)C)C1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.
What is the InChIKey of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid?
The InChIKey is HISVEFGDOXWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O6S/c1-18-26(19(2)50-42-18)24-13-12-21-22(17-44(30(21)39-24)51(47,48)20-10-8-7-9-11-20)27-23(34(35,36)37)16-38-31(40-27)41-28-25(49-6)14-15-43(32(45)46)29(28)33(3,4)5/h7-13,16-17,25,28-29H,14-15H2,1-6H3,(H,45,46)(H,38,40,41).
What are the key properties of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid?
3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid has a molecular weight of 727.77 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 139331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).