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

C35H33F6N5O3 — CID 58910084

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(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/h4-8,10-13,15-16,18,26-27H,9,14,17,19-20H2,1-3H3/t26-,27-/m1/s1
InChIKeyRUEHFAHDLUIOEH-KAYWLYCHSA-N
MW685.67 g/mol
LogP7.48
Rot. Bonds4

About 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

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 (PubChem CID 58910084) 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-1,3,4,6,9,9a-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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID58910084
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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(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/h4-8,10-13,15-16,18,26-27H,9,14,17,19-20H2,1-3H3/t26-,27-/m1/s1
InChIKeyRUEHFAHDLUIOEH-KAYWLYCHSA-N
XLogP7.48
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 ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-yl-1,3,4,6,9,9a-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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 58910084) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is RUEHFAHDLUIOEH-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/h4-8,10-13,15-16,18,26-27H,9,14,17,19-20H2,1-3H3/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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyrazin-2-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 685.67 g/mol, XLogP of 7.48, 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-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58910084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).