1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone

C28H27FN6O2 — CID 154022899

IUPAC1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(C(C)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)19-6-7-21-23(13-19)35(24-14-20(17(2)36)15-31-25(21)24)28(18-8-11-37-12-9-18)26-22(29)5-4-10-30-26/h4-7,10,13-15,18,28H,8-9,11-12H2,1-3H3/i1D3
InChIKeySXEMCHWOMYPTKU-FIBGUPNXSA-N
MW501.58 g/mol
LogP5.05
Rot. Bonds6

About 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone

1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone (PubChem CID 154022899) has the molecular formula C28H27FN6O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
PubChem CID154022899
Molecular FormulaC28H27FN6O2
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Name1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(C(C)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)19-6-7-21-23(13-19)35(24-14-20(17(2)36)15-31-25(21)24)28(18-8-11-37-12-9-18)26-22(29)5-4-10-30-26/h4-7,10,13-15,18,28H,8-9,11-12H2,1-3H3/i1D3
InChIKeySXEMCHWOMYPTKU-FIBGUPNXSA-N
XLogP5.05
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone with MolForge

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Related Compounds

1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022893
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone
CID 152727931
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460
7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 157070983
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
CID 122689875
9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 159287022

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone (CID 154022899) is 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone is [2H]C([2H])([2H])c1nnn(C)c1-c1ccc2c3ncc(C(C)=O)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
The InChIKey is SXEMCHWOMYPTKU-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)19-6-7-21-23(13-19)35(24-14-20(17(2)36)15-31-25(21)24)28(18-8-11-37-12-9-18)26-22(29)5-4-10-30-26/h4-7,10,13-15,18,28H,8-9,11-12H2,1-3H3/i1D3.
What are the key properties of 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone?
1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone has a molecular weight of 501.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone is sourced from PubChem (CID 154022899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).