tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H40F3N7O5S — CID 145444251

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cn1
InChIInChI=1S/C36H40F3N7O5S/c1-34(2,3)51-33(47)44-15-9-10-25(20-44)42-32-40-18-29(36(37,38)39)31(43-32)28-21-46(52(49,50)26-11-7-6-8-12-26)30-16-23(13-14-27(28)30)24-17-41-45(19-24)22-35(4,5)48/h6-8,11-14,16-19,21,25,48H,9-10,15,20,22H2,1-5H3,(H,40,42,43)/t25-/m0/s1
InChIKeyFLCITFZAUBSTHD-VWLOTQADSA-N
MW739.82 g/mol
LogP6.80
Rot. Bonds8

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444251) has the molecular formula C36H40F3N7O5S and a molecular weight of 739.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444251
Molecular FormulaC36H40F3N7O5S
Molecular Weight739.82 g/mol
Exact Mass739.28
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cn1
InChIInChI=1S/C36H40F3N7O5S/c1-34(2,3)51-33(47)44-15-9-10-25(20-44)42-32-40-18-29(36(37,38)39)31(43-32)28-21-46(52(49,50)26-11-7-6-8-12-26)30-16-23(13-14-27(28)30)24-17-41-45(19-24)22-35(4,5)48/h6-8,11-14,16-19,21,25,48H,9-10,15,20,22H2,1-5H3,(H,40,42,43)/t25-/m0/s1
InChIKeyFLCITFZAUBSTHD-VWLOTQADSA-N
XLogP6.80
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol
CID 145444152
N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine
CID 163288463
1-[6-[1-[[3-[4-[[4-[1-(2-Fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 170639262
Tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
CID 10579279
Tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
CID 10841330
Tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
CID 59286986
4-(4-(2-Tert-butylamino-pyridin-4-yl)-3-{3-[(2,5-difluoro-benzene-sulfonyl)-methoxymethyl-amino]-2-fluoro-phenyl}-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 66729399
tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66729473
4-[3-{3-[(2,5-Difluoro-benzenesulfonyl)-methoxymethyl-amino]-2-fluoro-phenyl}-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrazol-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 66729474
tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 67329867
Butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
CID 67760838
Tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67959580

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444251) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-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-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3c2)cn1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FLCITFZAUBSTHD-VWLOTQADSA-N. The full InChI is InChI=1S/C36H40F3N7O5S/c1-34(2,3)51-33(47)44-15-9-10-25(20-44)42-32-40-18-29(36(37,38)39)31(43-32)28-21-46(52(49,50)26-11-7-6-8-12-26)30-16-23(13-14-27(28)30)24-17-41-45(19-24)22-35(4,5)48/h6-8,11-14,16-19,21,25,48H,9-10,15,20,22H2,1-5H3,(H,40,42,43)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 739.82 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).