2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide

C24H22ClN5O — CID 142325473

IUPAC2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C24H22ClN5O/c25-20-7-3-17(4-8-20)14-30-10-9-21(15-30)29-24(31)22-11-19(13-28-23(22)27)18-5-1-16(12-26)2-6-18/h1-8,11,13,21H,9-10,14-15H2,(H2,27,28)(H,29,31)/t21-/m1/s1
InChIKeyOQULQZBQHJUBOO-OAQYLSRUSA-N
MW431.93 g/mol
LogP3.86
Rot. Bonds5

About 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide (PubChem CID 142325473) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide
PubChem CID142325473
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C24H22ClN5O/c25-20-7-3-17(4-8-20)14-30-10-9-21(15-30)29-24(31)22-11-19(13-28-23(22)27)18-5-1-16(12-26)2-6-18/h1-8,11,13,21H,9-10,14-15H2,(H2,27,28)(H,29,31)/t21-/m1/s1
InChIKeyOQULQZBQHJUBOO-OAQYLSRUSA-N
XLogP3.86
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide (CID 142325473) is 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide is N#Cc1ccc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(Cc4ccc(Cl)cc4)C3)c2)cc1.
What is the InChIKey of 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The InChIKey is OQULQZBQHJUBOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-20-7-3-17(4-8-20)14-30-10-9-21(15-30)29-24(31)22-11-19(13-28-23(22)27)18-5-1-16(12-26)2-6-18/h1-8,11,13,21H,9-10,14-15H2,(H2,27,28)(H,29,31)/t21-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide has a molecular weight of 431.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-cyanophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 142325473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).