tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C35H45F3N8O5 — CID 156790922

IUPACtert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2nc(CN(C(=O)OC(C)(C)C)c3cc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C5CC5)cnn34)cn12
InChIInChI=1S/C35H45F3N8O5/c1-20-12-23(35(36,37)38)13-28-41-24(17-44(20)28)18-45(32(49)51-34(5,6)7)29-14-27(42-30-25(21-8-9-21)16-40-46(29)30)39-15-22-10-11-43(19-26(22)47)31(48)50-33(2,3)4/h12-14,16-17,21-22,26,47H,8-11,15,18-19H2,1-7H3,(H,39,42)/t22-,26+/m1/s1
InChIKeyDCOKXPVDAUFNST-GJZUVCINSA-N
MW714.79 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 156790922) has the molecular formula C35H45F3N8O5 and a molecular weight of 714.79 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID156790922
Molecular FormulaC35H45F3N8O5
Molecular Weight714.79 g/mol
Exact Mass714.35
IUPAC Nametert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2nc(CN(C(=O)OC(C)(C)C)c3cc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C5CC5)cnn34)cn12
InChIInChI=1S/C35H45F3N8O5/c1-20-12-23(35(36,37)38)13-28-41-24(17-44(20)28)18-45(32(49)51-34(5,6)7)29-14-27(42-30-25(21-8-9-21)16-40-46(29)30)39-15-22-10-11-43(19-26(22)47)31(48)50-33(2,3)4/h12-14,16-17,21-22,26,47H,8-11,15,18-19H2,1-7H3,(H,39,42)/t22-,26+/m1/s1
InChIKeyDCOKXPVDAUFNST-GJZUVCINSA-N
XLogP6.55
TPSA138.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 156790922) is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is Cc1cc(C(F)(F)F)cc2nc(CN(C(=O)OC(C)(C)C)c3cc(NC[C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4O)nc4c(C5CC5)cnn34)cn12.
What is the InChIKey of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is DCOKXPVDAUFNST-GJZUVCINSA-N. The full InChI is InChI=1S/C35H45F3N8O5/c1-20-12-23(35(36,37)38)13-28-41-24(17-44(20)28)18-45(32(49)51-34(5,6)7)29-14-27(42-30-25(21-8-9-21)16-40-46(29)30)39-15-22-10-11-43(19-26(22)47)31(48)50-33(2,3)4/h12-14,16-17,21-22,26,47H,8-11,15,18-19H2,1-7H3,(H,39,42)/t22-,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 714.79 g/mol, XLogP of 6.55, 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)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[[5-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 156790922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).