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

C18H20Cl2N4O — CID 162690770

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)cc(Cl)c3)C1)C2
InChIInChI=1S/C18H20Cl2N4O/c19-12-5-13(20)7-15(6-12)23-4-3-11(9-23)18(25)22-16-8-14-1-2-17(16)24(14)10-21/h5-7,11,14,16-17H,1-4,8-9H2,(H,22,25)/t11-,14-,16+,17+/m0/s1
InChIKeyUMBNBTXRIPFLPQ-HYEYJGRESA-N
MW379.29 g/mol
LogP3.02
Rot. Bonds3

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

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 162690770) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
PubChem CID162690770
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)cc(Cl)c3)C1)C2
InChIInChI=1S/C18H20Cl2N4O/c19-12-5-13(20)7-15(6-12)23-4-3-11(9-23)18(25)22-16-8-14-1-2-17(16)24(14)10-21/h5-7,11,14,16-17H,1-4,8-9H2,(H,22,25)/t11-,14-,16+,17+/m0/s1
InChIKeyUMBNBTXRIPFLPQ-HYEYJGRESA-N
XLogP3.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide
CID 162690674
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
CID 162690614
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 166027488
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 162690985
1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 117008210
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
CID 167660875
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
CID 166027513
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
CID 167589219

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide (CID 162690770) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)cc(Cl)c3)C1)C2.
What is the InChIKey of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is UMBNBTXRIPFLPQ-HYEYJGRESA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c19-12-5-13(20)7-15(6-12)23-4-3-11(9-23)18(25)22-16-8-14-1-2-17(16)24(14)10-21/h5-7,11,14,16-17H,1-4,8-9H2,(H,22,25)/t11-,14-,16+,17+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 379.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).