1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C35H36F3N9O3 — CID 146449352

IUPAC1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4ccnn4C)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C35H36F3N9O3/c1-44-23(10-13-40-44)11-14-45-15-12-29(32-39-20-28(41-32)25-18-22-6-4-5-7-26(22)42-33(25)50-3)46(17-16-45)31(48)21-47-30-19-24(49-2)8-9-27(30)43-34(47)35(36,37)38/h4-10,13,18-20,29H,11-12,14-17,21H2,1-3H3,(H,39,41)
InChIKeyBYOPFALOQPJFSK-UHFFFAOYSA-N
MW687.73 g/mol
LogP5.26
Rot. Bonds9

About 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449352) has the molecular formula C35H36F3N9O3 and a molecular weight of 687.73 g/mol. Its IUPAC name is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449352
Molecular FormulaC35H36F3N9O3
Molecular Weight687.73 g/mol
Exact Mass687.29
IUPAC Name1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4ccnn4C)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C35H36F3N9O3/c1-44-23(10-13-40-44)11-14-45-15-12-29(32-39-20-28(41-32)25-18-22-6-4-5-7-26(22)42-33(25)50-3)46(17-16-45)31(48)21-47-30-19-24(49-2)8-9-27(30)43-34(47)35(36,37)38/h4-10,13,18-20,29H,11-12,14-17,21H2,1-3H3,(H,39,41)
InChIKeyBYOPFALOQPJFSK-UHFFFAOYSA-N
XLogP5.26
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449352) is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4ccnn4C)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is BYOPFALOQPJFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O3/c1-44-23(10-13-40-44)11-14-45-15-12-29(32-39-20-28(41-32)25-18-22-6-4-5-7-26(22)42-33(25)50-3)46(17-16-45)31(48)21-47-30-19-24(49-2)8-9-27(30)43-34(47)35(36,37)38/h4-10,13,18-20,29H,11-12,14-17,21H2,1-3H3,(H,39,41).
What are the key properties of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 687.73 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).