tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate

C35H33F3N8O4S — CID 142751766

IUPACtert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C[C@H](c2nnc3ccccn23)C1
InChIInChI=1S/C35H33F3N8O4S/c1-34(2,3)50-33(47)44-19-22(31-43-42-29-15-9-10-16-45(29)31)17-23(20-44)40-32-39-18-27(35(36,37)38)30(41-32)26-21-46(28-14-8-7-13-25(26)28)51(48,49)24-11-5-4-6-12-24/h4-16,18,21-23H,17,19-20H2,1-3H3,(H,39,40,41)/t22-,23+/m0/s1
InChIKeyXXJLKSAAZJLKQA-XZOQPEGZSA-N
MW718.76 g/mol
LogP6.60
Rot. Bonds6

About tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 142751766) has the molecular formula C35H33F3N8O4S and a molecular weight of 718.76 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
PubChem CID142751766
Molecular FormulaC35H33F3N8O4S
Molecular Weight718.76 g/mol
Exact Mass718.23
IUPAC Nametert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C[C@H](c2nnc3ccccn23)C1
InChIInChI=1S/C35H33F3N8O4S/c1-34(2,3)50-33(47)44-19-22(31-43-42-29-15-9-10-16-45(29)31)17-23(20-44)40-32-39-18-27(35(36,37)38)30(41-32)26-21-46(28-14-8-7-13-25(26)28)51(48,49)24-11-5-4-6-12-24/h4-16,18,21-23H,17,19-20H2,1-3H3,(H,39,40,41)/t22-,23+/m0/s1
InChIKeyXXJLKSAAZJLKQA-XZOQPEGZSA-N
XLogP6.60
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate (CID 142751766) is tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C[C@H](c2nnc3ccccn23)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate?
The InChIKey is XXJLKSAAZJLKQA-XZOQPEGZSA-N. The full InChI is InChI=1S/C35H33F3N8O4S/c1-34(2,3)50-33(47)44-19-22(31-43-42-29-15-9-10-16-45(29)31)17-23(20-44)40-32-39-18-27(35(36,37)38)30(41-32)26-21-46(28-14-8-7-13-25(26)28)51(48,49)24-11-5-4-6-12-24/h4-16,18,21-23H,17,19-20H2,1-3H3,(H,39,40,41)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 718.76 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142751766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).