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

C34H36F3N7O4S — CID 145444226

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C34H36F3N7O4S/c1-21-26(19-42(5)41-21)22-13-14-25-27(20-44(29(25)16-22)49(46,47)24-11-7-6-8-12-24)30-28(34(35,36)37)17-38-31(40-30)39-23-10-9-15-43(18-23)32(45)48-33(2,3)4/h6-8,11-14,16-17,19-20,23H,9-10,15,18H2,1-5H3,(H,38,39,40)/t23-/m0/s1
InChIKeyGCKRTYJJCQIKQB-QHCPKHFHSA-N
MW695.77 g/mol
LogP6.87
Rot. Bonds6

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444226) has the molecular formula C34H36F3N7O4S and a molecular weight of 695.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444226
Molecular FormulaC34H36F3N7O4S
Molecular Weight695.77 g/mol
Exact Mass695.25
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C34H36F3N7O4S/c1-21-26(19-42(5)41-21)22-13-14-25-27(20-44(29(25)16-22)49(46,47)24-11-7-6-8-12-24)30-28(34(35,36)37)17-38-31(40-30)39-23-10-9-15-43(18-23)32(45)48-33(2,3)4/h6-8,11-14,16-17,19-20,23H,9-10,15,18H2,1-5H3,(H,38,39,40)/t23-/m0/s1
InChIKeyGCKRTYJJCQIKQB-QHCPKHFHSA-N
XLogP6.87
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444226) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GCKRTYJJCQIKQB-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H36F3N7O4S/c1-21-26(19-42(5)41-21)22-13-14-25-27(20-44(29(25)16-22)49(46,47)24-11-7-6-8-12-24)30-28(34(35,36)37)17-38-31(40-30)39-23-10-9-15-43(18-23)32(45)48-33(2,3)4/h6-8,11-14,16-17,19-20,23H,9-10,15,18H2,1-5H3,(H,38,39,40)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 695.77 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,3-dimethylpyrazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).