ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate

C22H18F2N4O3 — CID 143212423

IUPACethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate
SMILESCCOC(=O)C(Cc1nc2c(F)c(F)ccc2[nH]1)NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C22H18F2N4O3/c1-2-31-22(30)17(11-18-26-16-8-6-14(23)19(24)20(16)28-18)27-21(29)13-5-7-15-12(10-13)4-3-9-25-15/h3-10,17H,2,11H2,1H3,(H,26,28)(H,27,29)
InChIKeyFVRMGTBQRMHLDG-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.29
Rot. Bonds6

About ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate

ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate (PubChem CID 143212423) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate
PubChem CID143212423
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Nameethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate
SMILESCCOC(=O)C(Cc1nc2c(F)c(F)ccc2[nH]1)NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C22H18F2N4O3/c1-2-31-22(30)17(11-18-26-16-8-6-14(23)19(24)20(16)28-18)27-21(29)13-5-7-15-12(10-13)4-3-9-25-15/h3-10,17H,2,11H2,1H3,(H,26,28)(H,27,29)
InChIKeyFVRMGTBQRMHLDG-UHFFFAOYSA-N
XLogP3.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate with MolForge

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Related Compounds

2-(quinoline-6-carbonylamino)pentanoic acid
CID 62849349
N-(1-amino-1-hydroxyiminopentan-2-yl)quinoline-6-carboxamide
CID 76975230
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
(2R)-2-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]-3-(4,5-difluoro-1H-benzimidazol-2-yl)propanoic acid
CID 11590751
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
CID 76975214
(2S)-2-(quinoline-6-carbonylamino)butanediamide
CID 70062244
N-(2-ethylbutyl)quinoline-6-carboxamide
CID 115613111
N-(1-aminopropan-2-yl)quinoline-6-carboxamide
CID 63730919
N-octylquinoline-6-carboxamide
CID 68863650
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
2-methyl-3-(quinoline-6-carbonylamino)propanoic acid
CID 55126598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate?
The IUPAC name of ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate (CID 143212423) is ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate?
The canonical SMILES for ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate is CCOC(=O)C(Cc1nc2c(F)c(F)ccc2[nH]1)NC(=O)c1ccc2ncccc2c1.
What is the InChIKey of ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate?
The InChIKey is FVRMGTBQRMHLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-2-31-22(30)17(11-18-26-16-8-6-14(23)19(24)20(16)28-18)27-21(29)13-5-7-15-12(10-13)4-3-9-25-15/h3-10,17H,2,11H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate?
ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate has a molecular weight of 424.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-difluoro-1H-benzimidazol-2-yl)-2-(quinoline-6-carbonylamino)propanoate is sourced from PubChem (CID 143212423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).