1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C22H20ClF3N6O — CID 55931438

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C22H20ClF3N6O/c1-11-14(12(2)32-21(27-11)29-20(30-32)22(24,25)26)4-6-19(33)31-8-7-18-16(10-31)15-9-13(23)3-5-17(15)28-18/h3,5,9,28H,4,6-8,10H2,1-2H3
InChIKeyNGYQDMWBDJGMNN-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.41
Rot. Bonds3

About 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 55931438) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
PubChem CID55931438
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C22H20ClF3N6O/c1-11-14(12(2)32-21(27-11)29-20(30-32)22(24,25)26)4-6-19(33)31-8-7-18-16(10-31)15-9-13(23)3-5-17(15)28-18/h3,5,9,28H,4,6-8,10H2,1-2H3
InChIKeyNGYQDMWBDJGMNN-UHFFFAOYSA-N
XLogP4.41
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
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1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 55931438) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The InChIKey is NGYQDMWBDJGMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-11-14(12(2)32-21(27-11)29-20(30-32)22(24,25)26)4-6-19(33)31-8-7-18-16(10-31)15-9-13(23)3-5-17(15)28-18/h3,5,9,28H,4,6-8,10H2,1-2H3.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 476.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 55931438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).