tert-butyl 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 145444298

IUPACtert-butyl 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)N1CC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(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)
InChIKeyXXJLKSAAZJLKQA-UHFFFAOYSA-N
MW718.76 g/mol
LogP6.60
Rot. Bonds6

About tert-butyl 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 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 145444298) has the molecular formula C35H33F3N8O4S and a molecular weight of 718.76 g/mol. Its IUPAC name is tert-butyl 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 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 CID145444298
Molecular FormulaC35H33F3N8O4S
Molecular Weight718.76 g/mol
Exact Mass718.23
IUPAC Nametert-butyl 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)N1CC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(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)
InChIKeyXXJLKSAAZJLKQA-UHFFFAOYSA-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

Analyze tert-butyl 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 with MolForge

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Related Compounds

[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 49871765
N-{3-[7-(1-{1-[(1-methyl-1H-pyrazol-3-yl)sulfonyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387663
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-3-yl]carbamate
CID 89804965
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-yl]carbamate
CID 89804967
Tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate
CID 117094785
4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162661250
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
1-[1-Methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177378753
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CID 10841330
Tert-butyl 4-[7-[2-(cyclopropylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965387
Tert-butyl 4-[7-[2-(2-phenylpropan-2-ylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965390
5-(1-(t-butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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 145444298) is tert-butyl 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 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 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)N1CC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(c2nnc3ccccn23)C1.
What is the InChIKey of tert-butyl 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-UHFFFAOYSA-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).
What are the key properties of tert-butyl 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 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 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 145444298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).