N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide

C17H17ClFN3O2 — CID 71860276

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCOCCN(Cc1ccc(F)cc1Cl)C(=O)c1cc(C#N)cn1C
InChIInChI=1S/C17H17ClFN3O2/c1-21-10-12(9-20)7-16(21)17(23)22(5-6-24-2)11-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,11H2,1-2H3
InChIKeyCSDSKGFBWHBYAF-UHFFFAOYSA-N
MW349.79 g/mol
LogP2.98
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 71860276) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
PubChem CID71860276
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCOCCN(Cc1ccc(F)cc1Cl)C(=O)c1cc(C#N)cn1C
InChIInChI=1S/C17H17ClFN3O2/c1-21-10-12(9-20)7-16(21)17(23)22(5-6-24-2)11-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,11H2,1-2H3
InChIKeyCSDSKGFBWHBYAF-UHFFFAOYSA-N
XLogP2.98
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)pentanamide
CID 120562459
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)pentanamide
CID 119320684
2-(aminomethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119778595
4-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63284940
(2R)-2-(carbamoylamino)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propanamide
CID 95615840
N-[(2-chloro-4-fluorophenyl)methyl]-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119778590
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63237164
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119778587
ethyl 2-[(4-amino-1-methylpyrrole-2-carbonyl)-(2-methoxyethyl)amino]acetate
CID 61108695
4-bromo-N-(2-methoxyethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 60955229

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide (CID 71860276) is N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide is COCCN(Cc1ccc(F)cc1Cl)C(=O)c1cc(C#N)cn1C.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is CSDSKGFBWHBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-21-10-12(9-20)7-16(21)17(23)22(5-6-24-2)11-13-3-4-14(19)8-15(13)18/h3-4,7-8,10H,5-6,11H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 349.79 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-cyano-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71860276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).