N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C22H23FN4O — CID 77219462

IUPACN-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)C2CCCN2)C1
InChIInChI=1S/C22H23FN4O/c23-18-6-3-15(4-7-18)16-5-8-21(17(12-16)13-24)27-11-9-19(14-27)26-22(28)20-2-1-10-25-20/h3-8,12,19-20,25H,1-2,9-11,14H2,(H,26,28)
InChIKeyZJRPIFWWDMNXBN-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.81
Rot. Bonds4

About N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 77219462) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID77219462
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC NameN-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)C2CCCN2)C1
InChIInChI=1S/C22H23FN4O/c23-18-6-3-15(4-7-18)16-5-8-21(17(12-16)13-24)27-11-9-19(14-27)26-22(28)20-2-1-10-25-20/h3-8,12,19-20,25H,1-2,9-11,14H2,(H,26,28)
InChIKeyZJRPIFWWDMNXBN-UHFFFAOYSA-N
XLogP2.81
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 77219462) is N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is N#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)C2CCCN2)C1.
What is the InChIKey of N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZJRPIFWWDMNXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-18-6-3-15(4-7-18)16-5-8-21(17(12-16)13-24)27-11-9-19(14-27)26-22(28)20-2-1-10-25-20/h3-8,12,19-20,25H,1-2,9-11,14H2,(H,26,28).
What are the key properties of N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77219462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).