[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

C31H26F6N4O — CID 11478790

IUPAC[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ccccn3)=CN2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26F6N4O/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(42)41-18-24-9-8-19(27-6-3-4-10-38-27)16-40(24)17-25(41)13-21-15-39-28-7-2-1-5-26(21)28/h1-7,10-12,14-16,24-25,39H,8-9,13,17-18H2
InChIKeyBWSOSGUOYKZJIG-UHFFFAOYSA-N
MW584.56 g/mol
LogP7.17
Rot. Bonds4

About [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

[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 (PubChem CID 11478790) has the molecular formula C31H26F6N4O and a molecular weight of 584.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11478790
Molecular FormulaC31H26F6N4O
Molecular Weight584.56 g/mol
Exact Mass584.20
IUPAC Name[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ccccn3)=CN2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26F6N4O/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(42)41-18-24-9-8-19(27-6-3-4-10-38-27)16-40(24)17-25(41)13-21-15-39-28-7-2-1-5-26(21)28/h1-7,10-12,14-16,24-25,39H,8-9,13,17-18H2
InChIKeyBWSOSGUOYKZJIG-UHFFFAOYSA-N
XLogP7.17
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [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 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

[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
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
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
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 87667647
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 87668052

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ccccn3)=CN2CC1Cc1c[nH]c2ccccc12.
What is the InChIKey of [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?
The InChIKey is BWSOSGUOYKZJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(42)41-18-24-9-8-19(27-6-3-4-10-38-27)16-40(24)17-25(41)13-21-15-39-28-7-2-1-5-26(21)28/h1-7,10-12,14-16,24-25,39H,8-9,13,17-18H2.
What are the key properties of [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?
[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 has a molecular weight of 584.56 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11478790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).