methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate

C27H20F2N4O3 — CID 11857611

IUPACmethyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12)c1cc(F)cc(F)c1
InChIInChI=1S/C27H20F2N4O3/c1-36-24(34)13-22(17-9-18(28)12-19(29)10-17)32-27(35)20-7-4-8-21-25(20)33-26(31-21)23-11-15-5-2-3-6-16(15)14-30-23/h2-12,14,22H,13H2,1H3,(H,31,33)(H,32,35)
InChIKeyNGGPFNIIYYTWSM-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.09
Rot. Bonds6

About methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate

methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate (PubChem CID 11857611) has the molecular formula C27H20F2N4O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate
PubChem CID11857611
Molecular FormulaC27H20F2N4O3
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Namemethyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12)c1cc(F)cc(F)c1
InChIInChI=1S/C27H20F2N4O3/c1-36-24(34)13-22(17-9-18(28)12-19(29)10-17)32-27(35)20-7-4-8-21-25(20)33-26(31-21)23-11-15-5-2-3-6-16(15)14-30-23/h2-12,14,22H,13H2,1H3,(H,31,33)(H,32,35)
InChIKeyNGGPFNIIYYTWSM-UHFFFAOYSA-N
XLogP5.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate (CID 11857611) is methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1cccc2[nH]c(-c3cc4ccccc4cn3)nc12)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate?
The InChIKey is NGGPFNIIYYTWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3/c1-36-24(34)13-22(17-9-18(28)12-19(29)10-17)32-27(35)20-7-4-8-21-25(20)33-26(31-21)23-11-15-5-2-3-6-16(15)14-30-23/h2-12,14,22H,13H2,1H3,(H,31,33)(H,32,35).
What are the key properties of methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate?
methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate has a molecular weight of 486.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 11857611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).