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

C19H22Cl2N4O — CID 166027488

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)CCN(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H22Cl2N4O/c1-19(4-5-24(10-19)15-7-12(20)6-13(21)8-15)18(26)23-16-9-14-2-3-17(16)25(14)11-22/h6-8,14,16-17H,2-5,9-10H2,1H3,(H,23,26)/t14-,16+,17+,19?/m0/s1
InChIKeyAZDHZEVVEPTOJC-DVSBVIQYSA-N
MW393.32 g/mol
LogP3.41
Rot. Bonds3

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 166027488) has the molecular formula C19H22Cl2N4O and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID166027488
Molecular FormulaC19H22Cl2N4O
Molecular Weight393.32 g/mol
Exact Mass392.12
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)CCN(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H22Cl2N4O/c1-19(4-5-24(10-19)15-7-12(20)6-13(21)8-15)18(26)23-16-9-14-2-3-17(16)25(14)11-22/h6-8,14,16-17H,2-5,9-10H2,1H3,(H,23,26)/t14-,16+,17+,19?/m0/s1
InChIKeyAZDHZEVVEPTOJC-DVSBVIQYSA-N
XLogP3.41
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide (CID 166027488) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)CCN(c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is AZDHZEVVEPTOJC-DVSBVIQYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O/c1-19(4-5-24(10-19)15-7-12(20)6-13(21)8-15)18(26)23-16-9-14-2-3-17(16)25(14)11-22/h6-8,14,16-17H,2-5,9-10H2,1H3,(H,23,26)/t14-,16+,17+,19?/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 393.32 g/mol, XLogP of 3.41, 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]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166027488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).