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

C35H33F6N5O3 — CID 58910087

IUPACtert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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(c4cnccn4)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C35H33F6N5O3/c1-33(2,3)49-32(48)46-18-23(28-6-4-5-7-30(28)46)14-27-19-44-17-21(29-16-42-10-11-43-29)8-9-26(44)20-45(27)31(47)22-12-24(34(36,37)38)15-25(13-22)35(39,40)41/h4-7,10-13,15-18,26-27H,8-9,14,19-20H2,1-3H3/t26-,27-/m1/s1
InChIKeyYWLCSKQEQKOFKA-KAYWLYCHSA-N
MW685.67 g/mol
LogP7.82
Rot. Bonds4

About tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (PubChem CID 58910087) has the molecular formula C35H33F6N5O3 and a molecular weight of 685.67 g/mol. Its IUPAC name is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID58910087
Molecular FormulaC35H33F6N5O3
Molecular Weight685.67 g/mol
Exact Mass685.25
IUPAC Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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(c4cnccn4)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C35H33F6N5O3/c1-33(2,3)49-32(48)46-18-23(28-6-4-5-7-30(28)46)14-27-19-44-17-21(29-16-42-10-11-43-29)8-9-26(44)20-45(27)31(47)22-12-24(34(36,37)38)15-25(13-22)35(39,40)41/h4-7,10-13,15-18,26-27H,8-9,14,19-20H2,1-3H3/t26-,27-/m1/s1
InChIKeyYWLCSKQEQKOFKA-KAYWLYCHSA-N
XLogP7.82
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrimidin-5-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
CID 87579200
tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
CID 87580305
[3,5-bis(trifluoromethyl)phenyl]-[3-(1H-indol-3-ylmethyl)-7-pyridin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 11478790
[3,5-bis(trifluoromethyl)phenyl]-[3-(1H-indol-3-ylmethyl)-7-pyrimidin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 11456035
tert-butyl (4S)-2,2-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 97135096
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 5-[5-(methylcarbamoyl)-3-pyridinyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole-1-carboxylate
CID 22859554
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]indole-1-carboxylate
CID 10554862
tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 155195168
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 58910087) is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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-pyrazin-2-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-pyrazin-2-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(c4cnccn4)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-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is YWLCSKQEQKOFKA-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H33F6N5O3/c1-33(2,3)49-32(48)46-18-23(28-6-4-5-7-30(28)46)14-27-19-44-17-21(29-16-42-10-11-43-29)8-9-26(44)20-45(27)31(47)22-12-24(34(36,37)38)15-25(13-22)35(39,40)41/h4-7,10-13,15-18,26-27H,8-9,14,19-20H2,1-3H3/t26-,27-/m1/s1.
What are the key properties of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-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-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 685.67 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58910087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).