ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate

C23H24FN5O3 — CID 55600867

IUPACethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)nc1C
InChIInChI=1S/C23H24FN5O3/c1-3-32-23(31)16-9-11-19(25-14(16)2)22(30)26-15-8-10-18(24)17(13-15)21-28-27-20-7-5-4-6-12-29(20)21/h8-11,13H,3-7,12H2,1-2H3,(H,26,30)
InChIKeyLBELMHSSANBAOR-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.94
Rot. Bonds5

About ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600867) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55600867
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Nameethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)nc1C
InChIInChI=1S/C23H24FN5O3/c1-3-32-23(31)16-9-11-19(25-14(16)2)22(30)26-15-8-10-18(24)17(13-15)21-28-27-20-7-5-4-6-12-29(20)21/h8-11,13H,3-7,12H2,1-2H3,(H,26,30)
InChIKeyLBELMHSSANBAOR-UHFFFAOYSA-N
XLogP3.94
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
CID 71307855
Methyl 2-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-amido]benzoate
CID 20904961
N-(3-((R)-2-((R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-2-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869417
N-(3-((S)-2-((R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-2-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869436
N-(3-((R)-2-((S)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-2-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869462
N-(3-((S)-2-((S)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-2-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869484
Methyl 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carboxylate
CID 58992828
Methyl 6-{[({5-ethyl-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905548
Methyl 6-{[({4-[(4-fluorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905903
Propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444179
Ethyl 2-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-amido]benzoate
CID 20904982
ethyl 5-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32281375

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate (CID 55600867) is ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)nc1C.
What is the InChIKey of ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is LBELMHSSANBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-3-32-23(31)16-9-11-19(25-14(16)2)22(30)26-15-8-10-18(24)17(13-15)21-28-27-20-7-5-4-6-12-29(20)21/h8-11,13H,3-7,12H2,1-2H3,(H,26,30).
What are the key properties of ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).