tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

C34H45F3N8O5 — CID 156790908

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(N(Cc3nc4ccccn4c3C(F)(F)F)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12
InChIInChI=1S/C34H45F3N8O5/c1-20(2)22-17-39-45-27(15-25(41-29(22)45)38-16-21-12-14-42(19-24(21)46)30(47)49-32(3,4)5)44(31(48)50-33(6,7)8)18-23-28(34(35,36)37)43-13-10-9-11-26(43)40-23/h9-11,13,15,17,20-21,24,46H,12,14,16,18-19H2,1-8H3,(H,38,41)/t21-,24+/m1/s1
InChIKeyPOGKHVMCQALZNA-QPPBQGQZSA-N
MW702.78 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 156790908) has the molecular formula C34H45F3N8O5 and a molecular weight of 702.78 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID156790908
Molecular FormulaC34H45F3N8O5
Molecular Weight702.78 g/mol
Exact Mass702.35
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(N(Cc3nc4ccccn4c3C(F)(F)F)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12
InChIInChI=1S/C34H45F3N8O5/c1-20(2)22-17-39-45-27(15-25(41-29(22)45)38-16-21-12-14-42(19-24(21)46)30(47)49-32(3,4)5)44(31(48)50-33(6,7)8)18-23-28(34(35,36)37)43-13-10-9-11-26(43)40-23/h9-11,13,15,17,20-21,24,46H,12,14,16,18-19H2,1-8H3,(H,38,41)/t21-,24+/m1/s1
InChIKeyPOGKHVMCQALZNA-QPPBQGQZSA-N
XLogP6.49
TPSA138.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 56645938
(5R)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 56645940
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-[6-(3-Hydroxypiperidin-1-yl)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68162919
US10336761, Example 251
CID 126484204
US10336761, Example 327
CID 126484244
US10336761, Example 252
CID 126484259
US10336761, Example 232
CID 126484287
US10336761, Example 233
CID 126484455
1-[2-[2-(2-Methoxyethyl)pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 164626220
(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol
CID 58299591
(3R)-1-[6-[[8-[(2R)-2-hydroxypropyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol
CID 58299641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (CID 156790908) is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is CC(C)c1cnn2c(N(Cc3nc4ccccn4c3C(F)(F)F)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is POGKHVMCQALZNA-QPPBQGQZSA-N. The full InChI is InChI=1S/C34H45F3N8O5/c1-20(2)22-17-39-45-27(15-25(41-29(22)45)38-16-21-12-14-42(19-24(21)46)30(47)49-32(3,4)5)44(31(48)50-33(6,7)8)18-23-28(34(35,36)37)43-13-10-9-11-26(43)40-23/h9-11,13,15,17,20-21,24,46H,12,14,16,18-19H2,1-8H3,(H,38,41)/t21-,24+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 702.78 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156790908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).