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

C18H19Cl2FN4O — CID 162690895

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)c(F)c(Cl)c3)C1)C2
InChIInChI=1S/C18H19Cl2FN4O/c19-13-5-12(6-14(20)17(13)21)24-4-3-10(8-24)18(26)23-15-7-11-1-2-16(15)25(11)9-22/h5-6,10-11,15-16H,1-4,7-8H2,(H,23,26)/t10-,11-,15+,16+/m0/s1
InChIKeyJDSSZYHZDPRDNC-DPDCMNJDSA-N
MW397.28 g/mol
LogP3.16
Rot. Bonds3

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

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 162690895) has the molecular formula C18H19Cl2FN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID162690895
Molecular FormulaC18H19Cl2FN4O
Molecular Weight397.28 g/mol
Exact Mass396.09
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)c(F)c(Cl)c3)C1)C2
InChIInChI=1S/C18H19Cl2FN4O/c19-13-5-12(6-14(20)17(13)21)24-4-3-10(8-24)18(26)23-15-7-11-1-2-16(15)25(11)9-22/h5-6,10-11,15-16H,1-4,7-8H2,(H,23,26)/t10-,11-,15+,16+/m0/s1
InChIKeyJDSSZYHZDPRDNC-DPDCMNJDSA-N
XLogP3.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
(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
(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
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167844904
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
CID 167660875
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
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-dichloro-4-fluorophenyl)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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide (CID 162690895) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)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-dichloro-4-fluorophenyl)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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cc(Cl)c(F)c(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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is JDSSZYHZDPRDNC-DPDCMNJDSA-N. The full InChI is InChI=1S/C18H19Cl2FN4O/c19-13-5-12(6-14(20)17(13)21)24-4-3-10(8-24)18(26)23-15-7-11-1-2-16(15)25(11)9-22/h5-6,10-11,15-16H,1-4,7-8H2,(H,23,26)/t10-,11-,15+,16+/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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 3.16, 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-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).