[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

C30H25F6N5O — CID 11456035

IUPAC[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ncccn3)=CN2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25F6N5O/c31-29(32,33)21-10-19(11-22(13-21)30(34,35)36)28(42)41-17-23-7-6-18(27-37-8-3-9-38-27)15-40(23)16-24(41)12-20-14-39-26-5-2-1-4-25(20)26/h1-5,8-11,13-15,23-24,39H,6-7,12,16-17H2
InChIKeyKEYXXYVZBFDAPV-UHFFFAOYSA-N
MW585.55 g/mol
LogP6.57
Rot. Bonds4

About [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

[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 (PubChem CID 11456035) has the molecular formula C30H25F6N5O and a molecular weight of 585.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11456035
Molecular FormulaC30H25F6N5O
Molecular Weight585.55 g/mol
Exact Mass585.20
IUPAC Name[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ncccn3)=CN2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25F6N5O/c31-29(32,33)21-10-19(11-22(13-21)30(34,35)36)28(42)41-17-23-7-6-18(27-37-8-3-9-38-27)15-40(23)16-24(41)12-20-14-39-26-5-2-1-4-25(20)26/h1-5,8-11,13-15,23-24,39H,6-7,12,16-17H2
InChIKeyKEYXXYVZBFDAPV-UHFFFAOYSA-N
XLogP6.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(c3ncccn3)=CN2CC1Cc1c[nH]c2ccccc12.
What is the InChIKey of [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?
The InChIKey is KEYXXYVZBFDAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O/c31-29(32,33)21-10-19(11-22(13-21)30(34,35)36)28(42)41-17-23-7-6-18(27-37-8-3-9-38-27)15-40(23)16-24(41)12-20-14-39-26-5-2-1-4-25(20)26/h1-5,8-11,13-15,23-24,39H,6-7,12,16-17H2.
What are the key properties of [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?
[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 has a molecular weight of 585.55 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11456035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).