N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide

C19H16Cl2N4O — CID 162690721

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc(-c3cc(Cl)cc(Cl)c3)ccn1)C2
InChIInChI=1S/C19H16Cl2N4O/c20-13-5-12(6-14(21)8-13)11-3-4-23-17(7-11)19(26)24-16-9-15-1-2-18(16)25(15)10-22/h3-8,15-16,18H,1-2,9H2,(H,24,26)/t15-,16+,18+/m0/s1
InChIKeyGBHUJOCJFUGGBH-LZLYRXPVSA-N
MW387.27 g/mol
LogP3.87
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide (PubChem CID 162690721) has the molecular formula C19H16Cl2N4O and a molecular weight of 387.27 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
PubChem CID162690721
Molecular FormulaC19H16Cl2N4O
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc(-c3cc(Cl)cc(Cl)c3)ccn1)C2
InChIInChI=1S/C19H16Cl2N4O/c20-13-5-12(6-14(21)8-13)11-3-4-23-17(7-11)19(26)24-16-9-15-1-2-18(16)25(15)10-22/h3-8,15-16,18H,1-2,9H2,(H,24,26)/t15-,16+,18+/m0/s1
InChIKeyGBHUJOCJFUGGBH-LZLYRXPVSA-N
XLogP3.87
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide (CID 162690721) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc(-c3cc(Cl)cc(Cl)c3)ccn1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide?
The InChIKey is GBHUJOCJFUGGBH-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H16Cl2N4O/c20-13-5-12(6-14(21)8-13)11-3-4-23-17(7-11)19(26)24-16-9-15-1-2-18(16)25(15)10-22/h3-8,15-16,18H,1-2,9H2,(H,24,26)/t15-,16+,18+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide has a molecular weight of 387.27 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 162690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).