tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H31F3N8O5S — CID 162491546

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)no1
InChIInChI=1S/C31H31F3N8O5S/c1-18-36-26(40-47-18)24-13-12-21-22(17-42(27(21)38-24)48(44,45)20-10-6-5-7-11-20)25-23(31(32,33)34)15-35-28(39-25)37-19-9-8-14-41(16-19)29(43)46-30(2,3)4/h5-7,10-13,15,17,19H,8-9,14,16H2,1-4H3,(H,35,37,39)/t19-/m0/s1
InChIKeyANFBTJJEWFBHMK-IBGZPJMESA-N
MW684.70 g/mol
LogP5.92
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491546) has the molecular formula C31H31F3N8O5S and a molecular weight of 684.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491546
Molecular FormulaC31H31F3N8O5S
Molecular Weight684.70 g/mol
Exact Mass684.21
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)no1
InChIInChI=1S/C31H31F3N8O5S/c1-18-36-26(40-47-18)24-13-12-21-22(17-42(27(21)38-24)48(44,45)20-10-6-5-7-11-20)25-23(31(32,33)34)15-35-28(39-25)37-19-9-8-14-41(16-19)29(43)46-30(2,3)4/h5-7,10-13,15,17,19H,8-9,14,16H2,1-4H3,(H,35,37,39)/t19-/m0/s1
InChIKeyANFBTJJEWFBHMK-IBGZPJMESA-N
XLogP5.92
TPSA158.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491546) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)no1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ANFBTJJEWFBHMK-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31F3N8O5S/c1-18-36-26(40-47-18)24-13-12-21-22(17-42(27(21)38-24)48(44,45)20-10-6-5-7-11-20)25-23(31(32,33)34)15-35-28(39-25)37-19-9-8-14-41(16-19)29(43)46-30(2,3)4/h5-7,10-13,15,17,19H,8-9,14,16H2,1-4H3,(H,35,37,39)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 684.70 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).