tert-butyl 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]-4-methoxypiperidine-1-carboxylate

C34H36F3N7O6S — CID 139331562

IUPACtert-butyl 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]-4-methoxypiperidine-1-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H36F3N7O6S/c1-19-28(20(2)50-42-19)25-13-12-22-23(17-44(30(22)39-25)51(46,47)21-10-8-7-9-11-21)29-24(34(35,36)37)16-38-31(41-29)40-26-18-43(15-14-27(26)48-6)32(45)49-33(3,4)5/h7-13,16-17,26-27H,14-15,18H2,1-6H3,(H,38,40,41)
InChIKeySNAXAEVCYZMXNS-UHFFFAOYSA-N
MW727.77 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl 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]-4-methoxypiperidine-1-carboxylate

tert-butyl 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]-4-methoxypiperidine-1-carboxylate (PubChem CID 139331562) has the molecular formula C34H36F3N7O6S and a molecular weight of 727.77 g/mol. Its IUPAC name is tert-butyl 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]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-4-methoxypiperidine-1-carboxylate
PubChem CID139331562
Molecular FormulaC34H36F3N7O6S
Molecular Weight727.77 g/mol
Exact Mass727.24
IUPAC Nametert-butyl 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]-4-methoxypiperidine-1-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H36F3N7O6S/c1-19-28(20(2)50-42-19)25-13-12-22-23(17-44(30(22)39-25)51(46,47)21-10-8-7-9-11-21)29-24(34(35,36)37)16-38-31(41-29)40-26-18-43(15-14-27(26)48-6)32(45)49-33(3,4)5/h7-13,16-17,26-27H,14-15,18H2,1-6H3,(H,38,40,41)
InChIKeySNAXAEVCYZMXNS-UHFFFAOYSA-N
XLogP6.46
TPSA154.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 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]-4-methoxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 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]-4-methoxypiperidine-1-carboxylate (CID 139331562) is tert-butyl 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]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 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]-4-methoxypiperidine-1-carboxylate is COC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.
What is the InChIKey of tert-butyl 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]-4-methoxypiperidine-1-carboxylate?
The InChIKey is SNAXAEVCYZMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O6S/c1-19-28(20(2)50-42-19)25-13-12-22-23(17-44(30(22)39-25)51(46,47)21-10-8-7-9-11-21)29-24(34(35,36)37)16-38-31(41-29)40-26-18-43(15-14-27(26)48-6)32(45)49-33(3,4)5/h7-13,16-17,26-27H,14-15,18H2,1-6H3,(H,38,40,41).
What are the key properties of tert-butyl 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]-4-methoxypiperidine-1-carboxylate?
tert-butyl 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]-4-methoxypiperidine-1-carboxylate has a molecular weight of 727.77 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 139331562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).