6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide

C24H24FN4O+ — CID 171817984

IUPAC6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide
SMILESCc1ccc([N+]2=C(c3ccc(C#N)c(F)c3)C=C(C(=O)NC3CCNC3)CC2)cc1
InChIInChI=1S/C24H23FN4O/c1-16-2-6-21(7-3-16)29-11-9-18(24(30)28-20-8-10-27-15-20)13-23(29)17-4-5-19(14-26)22(25)12-17/h2-7,12-13,20,27H,8-11,15H2,1H3/p+1
InChIKeyWXJVEFQKCWMXRU-UHFFFAOYSA-O
MW403.48 g/mol
LogP2.95
Rot. Bonds4

About 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide

6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide (PubChem CID 171817984) has the molecular formula C24H24FN4O+ and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide
PubChem CID171817984
Molecular FormulaC24H24FN4O+
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide
SMILESCc1ccc([N+]2=C(c3ccc(C#N)c(F)c3)C=C(C(=O)NC3CCNC3)CC2)cc1
InChIInChI=1S/C24H23FN4O/c1-16-2-6-21(7-3-16)29-11-9-18(24(30)28-20-8-10-27-15-20)13-23(29)17-4-5-19(14-26)22(25)12-17/h2-7,12-13,20,27H,8-11,15H2,1H3/p+1
InChIKeyWXJVEFQKCWMXRU-UHFFFAOYSA-O
XLogP2.95
TPSA67.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide?
The IUPAC name of 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide (CID 171817984) is 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide.
What is the SMILES notation for 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide?
The canonical SMILES for 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide is Cc1ccc([N+]2=C(c3ccc(C#N)c(F)c3)C=C(C(=O)NC3CCNC3)CC2)cc1.
What is the InChIKey of 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide?
The InChIKey is WXJVEFQKCWMXRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23FN4O/c1-16-2-6-21(7-3-16)29-11-9-18(24(30)28-20-8-10-27-15-20)13-23(29)17-4-5-19(14-26)22(25)12-17/h2-7,12-13,20,27H,8-11,15H2,1H3/p+1.
What are the key properties of 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide?
6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)-N-pyrrolidin-3-yl-2,3-dihydropyridin-1-ium-4-carboxamide is sourced from PubChem (CID 171817984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).