tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

C72H68F12N8O6 — CID 160695276

IUPACtert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C(c4ccncc4)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(c4ccncc4)=CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/2C36H34F6N4O3/c2*1-34(2,3)49-33(48)46-19-25(30-6-4-5-7-31(30)46)16-29-20-44-18-23(22-10-12-43-13-11-22)8-9-28(44)21-45(29)32(47)24-14-26(35(37,38)39)17-27(15-24)36(40,41)42/h4-7,10-15,17-19,28-29H,8-9,16,20-21H2,1-3H3;4-8,10-15,17,19,28-29H,9,16,18,20-21H2,1-3H3/t2*28-,29-/m11/s1
InChIKeyRPXLEMGEFDLHJQ-LTAUDJLCSA-N
MW1369.36 g/mol
LogP16.51
Rot. Bonds8

About tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (PubChem CID 160695276) has the molecular formula C72H68F12N8O6 and a molecular weight of 1369.36 g/mol. Its IUPAC name is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID160695276
Molecular FormulaC72H68F12N8O6
Molecular Weight1369.36 g/mol
Exact Mass1368.51
IUPAC Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C(c4ccncc4)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(c4ccncc4)=CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/2C36H34F6N4O3/c2*1-34(2,3)49-33(48)46-19-25(30-6-4-5-7-31(30)46)16-29-20-44-18-23(22-10-12-43-13-11-22)8-9-28(44)21-45(29)32(47)24-14-26(35(37,38)39)17-27(15-24)36(40,41)42/h4-7,10-15,17-19,28-29H,8-9,16,20-21H2,1-3H3;4-8,10-15,17,19,28-29H,9,16,18,20-21H2,1-3H3/t2*28-,29-/m11/s1
InChIKeyRPXLEMGEFDLHJQ-LTAUDJLCSA-N
XLogP16.51
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.36
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

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1-[4-[4-[4-[2-(1-Methylindol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
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CID 49798394
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(indol-1-ylmethyl)-4-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)piperazin-1-yl]methanone
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2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
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[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone
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1-[5-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
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(3R,9aR)-3-[2-(3,5-bis(trifluoromethyl)benzoyl)-7-oxo-octahydro-pyrido[1,2-a]pyrazin-3-ylmethyl]-indole-1-carboxylic acid tert-butyl ester
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(3R,9aR)-3-[2-(3,5-bis(trifluoromethyl)-benzoyl)-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-ylmethyl]-indole-1-carboxylic acid tert-butyl ester
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tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
CID 58910083
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
CID 58910084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 160695276) is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C(c4ccncc4)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(c4ccncc4)=CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is RPXLEMGEFDLHJQ-LTAUDJLCSA-N. The full InChI is InChI=1S/2C36H34F6N4O3/c2*1-34(2,3)49-33(48)46-19-25(30-6-4-5-7-31(30)46)16-29-20-44-18-23(22-10-12-43-13-11-22)8-9-28(44)21-45(29)32(47)24-14-26(35(37,38)39)17-27(15-24)36(40,41)42/h4-7,10-15,17-19,28-29H,8-9,16,20-21H2,1-3H3;4-8,10-15,17,19,28-29H,9,16,18,20-21H2,1-3H3/t2*28-,29-/m11/s1.
What are the key properties of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 1369.36 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 160695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).