tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H35F3N8O2 — CID 59106038

IUPACtert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4C(=O)OC(C)(C)C)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H35F3N8O2/c1-21(22-9-6-5-7-10-22)41-28-16-24(13-14-39-28)30-29(23-11-8-12-25(15-23)35(36,37)38)31-43-40-20-46(31)32(42-30)44-18-27-17-26(44)19-45(27)33(47)48-34(2,3)4/h5-16,20-21,26-27H,17-19H2,1-4H3,(H,39,41)/t21-,26?,27-/m0/s1
InChIKeyKQJBXWXVBNRQEB-RMBDDCHCSA-N
MW656.71 g/mol
LogP7.24
Rot. Bonds6

About tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59106038) has the molecular formula C35H35F3N8O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59106038
Molecular FormulaC35H35F3N8O2
Molecular Weight656.71 g/mol
Exact Mass656.28
IUPAC Nametert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4C(=O)OC(C)(C)C)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H35F3N8O2/c1-21(22-9-6-5-7-10-22)41-28-16-24(13-14-39-28)30-29(23-11-8-12-25(15-23)35(36,37)38)31-43-40-20-46(31)32(42-30)44-18-27-17-26(44)19-45(27)33(47)48-34(2,3)4/h5-16,20-21,26-27H,17-19H2,1-4H3,(H,39,41)/t21-,26?,27-/m0/s1
InChIKeyKQJBXWXVBNRQEB-RMBDDCHCSA-N
XLogP7.24
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 13
CID 71471488
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
1-[3-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546693
1-[3-[7-[6-(4-Aminopiperidin-1-yl)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547159
1-[5-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 44547900
1-[3-[7-(1-Piperidin-3-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161895
1-[3-[7-(1-Pyrrolidin-3-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68162376
1-[3-[7-[1-(1-Methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163264
1-[3-[7-[6-[4-(Dimethylamino)piperidin-1-yl]pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163413
1-[3-[7-[6-[(1-Methylpiperidin-4-yl)amino]pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68170085
US10189836, Example 7
CID 135356453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 59106038) is tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4C(=O)OC(C)(C)C)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KQJBXWXVBNRQEB-RMBDDCHCSA-N. The full InChI is InChI=1S/C35H35F3N8O2/c1-21(22-9-6-5-7-10-22)41-28-16-24(13-14-39-28)30-29(23-11-8-12-25(15-23)35(36,37)38)31-43-40-20-46(31)32(42-30)44-18-27-17-26(44)19-45(27)33(47)48-34(2,3)4/h5-16,20-21,26-27H,17-19H2,1-4H3,(H,39,41)/t21-,26?,27-/m0/s1.
What are the key properties of tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 656.71 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59106038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).