methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H14ClFN4O4 — CID 168564581

IUPACmethyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc3[nH]cnc3c2F)C(=O)N(CCO)C1
InChIInChI=1S/C15H14ClFN4O4/c1-25-15(24)7-5-21(2-3-22)14(23)11(7)20-12-8(16)4-9-13(10(12)17)19-6-18-9/h4,6,20,22H,2-3,5H2,1H3,(H,18,19)
InChIKeyZAYLKTAXDFTQNL-UHFFFAOYSA-N
MW368.75 g/mol
LogP1.03
Rot. Bonds5

About methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564581) has the molecular formula C15H14ClFN4O4 and a molecular weight of 368.75 g/mol. Its IUPAC name is methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564581
Molecular FormulaC15H14ClFN4O4
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Namemethyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc3[nH]cnc3c2F)C(=O)N(CCO)C1
InChIInChI=1S/C15H14ClFN4O4/c1-25-15(24)7-5-21(2-3-22)14(23)11(7)20-12-8(16)4-9-13(10(12)17)19-6-18-9/h4,6,20,22H,2-3,5H2,1H3,(H,18,19)
InChIKeyZAYLKTAXDFTQNL-UHFFFAOYSA-N
XLogP1.03
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564581) is methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Cl)cc3[nH]cnc3c2F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZAYLKTAXDFTQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O4/c1-25-15(24)7-5-21(2-3-22)14(23)11(7)20-12-8(16)4-9-13(10(12)17)19-6-18-9/h4,6,20,22H,2-3,5H2,1H3,(H,18,19).
What are the key properties of methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 368.75 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).