tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H35F3N8O4S — CID 145444172

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-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)c3c2)nn1C
InChIInChI=1S/C33H35F3N8O4S/c1-20-38-29(41-42(20)5)21-13-14-24-25(19-44(27(24)16-21)49(46,47)23-11-7-6-8-12-23)28-26(33(34,35)36)17-37-30(40-28)39-22-10-9-15-43(18-22)31(45)48-32(2,3)4/h6-8,11-14,16-17,19,22H,9-10,15,18H2,1-5H3,(H,37,39,40)/t22-/m0/s1
InChIKeyVVKDGYGUJYBWFQ-QFIPXVFZSA-N
MW696.76 g/mol
LogP6.27
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444172) has the molecular formula C33H35F3N8O4S and a molecular weight of 696.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444172
Molecular FormulaC33H35F3N8O4S
Molecular Weight696.76 g/mol
Exact Mass696.25
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-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)c3c2)nn1C
InChIInChI=1S/C33H35F3N8O4S/c1-20-38-29(41-42(20)5)21-13-14-24-25(19-44(27(24)16-21)49(46,47)23-11-7-6-8-12-23)28-26(33(34,35)36)17-37-30(40-28)39-22-10-9-15-43(18-22)31(45)48-32(2,3)4/h6-8,11-14,16-17,19,22H,9-10,15,18H2,1-5H3,(H,37,39,40)/t22-/m0/s1
InChIKeyVVKDGYGUJYBWFQ-QFIPXVFZSA-N
XLogP6.27
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[5-methyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444053
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 151690731
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444224
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 164544543
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 175604511
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161294485
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 139339778

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-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-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444172) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-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-(1,5-dimethyl-1,2,4-triazol-3-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-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-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)c3c2)nn1C.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is VVKDGYGUJYBWFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35F3N8O4S/c1-20-38-29(41-42(20)5)21-13-14-24-25(19-44(27(24)16-21)49(46,47)23-11-7-6-8-12-23)28-26(33(34,35)36)17-37-30(40-28)39-22-10-9-15-43(18-22)31(45)48-32(2,3)4/h6-8,11-14,16-17,19,22H,9-10,15,18H2,1-5H3,(H,37,39,40)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 696.76 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 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-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).