tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate

C34H36F3N7O5S — CID 162491539

IUPACtert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC[C@@H]4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C34H36F3N7O5S/c1-19-14-15-43(32(45)48-33(4,5)6)18-27(19)40-31-38-16-25(34(35,36)37)29(41-31)24-17-44(50(46,47)22-10-8-7-9-11-22)30-23(24)12-13-26(39-30)28-20(2)42-49-21(28)3/h7-13,16-17,19,27H,14-15,18H2,1-6H3,(H,38,40,41)/t19-,27+/m0/s1
InChIKeyVPTXUBVSZVAFCX-UZTOHYMASA-N
MW711.77 g/mol
LogP7.08
Rot. Bonds6

About tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate (PubChem CID 162491539) has the molecular formula C34H36F3N7O5S and a molecular weight of 711.77 g/mol. Its IUPAC name is tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate
PubChem CID162491539
Molecular FormulaC34H36F3N7O5S
Molecular Weight711.77 g/mol
Exact Mass711.25
IUPAC Nametert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC[C@@H]4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C34H36F3N7O5S/c1-19-14-15-43(32(45)48-33(4,5)6)18-27(19)40-31-38-16-25(34(35,36)37)29(41-31)24-17-44(50(46,47)22-10-8-7-9-11-22)30-23(24)12-13-26(39-30)28-20(2)42-49-21(28)3/h7-13,16-17,19,27H,14-15,18H2,1-6H3,(H,38,40,41)/t19-,27+/m0/s1
InChIKeyVPTXUBVSZVAFCX-UZTOHYMASA-N
XLogP7.08
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate with MolForge

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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
4-[3-[[1-(Benzenesulfonyl)-4-piperidyl]methyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628320
N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 100613961
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 66801019
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
CID 66801132
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201239
N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 118059837
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
CID 123806771
4-[1-(Benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 139330668
4-[1-(Benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
CID 139330679
3,5-Dimethyl-4-(3-(2-(methylsulfonyl)-5-(trifluoromethyl)pyrimidin-4-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)isoxazole
CID 139330680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate (CID 162491539) is tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC[C@@H]4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate?
The InChIKey is VPTXUBVSZVAFCX-UZTOHYMASA-N. The full InChI is InChI=1S/C34H36F3N7O5S/c1-19-14-15-43(32(45)48-33(4,5)6)18-27(19)40-31-38-16-25(34(35,36)37)29(41-31)24-17-44(50(46,47)22-10-8-7-9-11-22)30-23(24)12-13-26(39-30)28-20(2)42-49-21(28)3/h7-13,16-17,19,27H,14-15,18H2,1-6H3,(H,38,40,41)/t19-,27+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate has a molecular weight of 711.77 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-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-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162491539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).