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

C21H26N4O — CID 162690674

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cccc(C4CC4)c3)C1)C2
InChIInChI=1S/C21H26N4O/c22-13-25-18-6-7-20(25)19(11-18)23-21(26)16-8-9-24(12-16)17-3-1-2-15(10-17)14-4-5-14/h1-3,10,14,16,18-20H,4-9,11-12H2,(H,23,26)/t16-,18-,19+,20+/m0/s1
InChIKeyFUVMTCMLINGEOQ-IJXRJRJASA-N
MW350.47 g/mol
LogP2.59
Rot. Bonds4

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

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide (PubChem CID 162690674) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide
PubChem CID162690674
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cccc(C4CC4)c3)C1)C2
InChIInChI=1S/C21H26N4O/c22-13-25-18-6-7-20(25)19(11-18)23-21(26)16-8-9-24(12-16)17-3-1-2-15(10-17)14-4-5-14/h1-3,10,14,16,18-20H,4-9,11-12H2,(H,23,26)/t16-,18-,19+,20+/m0/s1
InChIKeyFUVMTCMLINGEOQ-IJXRJRJASA-N
XLogP2.59
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.59
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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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-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
CID 162690614
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
CID 167660875
(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
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
CID 166027513
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 166027488
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
1-phenyl-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 138002411
tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
N-hydroxy-2-phenyl-3-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 72663582

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-cyclopropylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide (CID 162690674) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)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-cyclopropylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cccc(C4CC4)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-cyclopropylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is FUVMTCMLINGEOQ-IJXRJRJASA-N. The full InChI is InChI=1S/C21H26N4O/c22-13-25-18-6-7-20(25)19(11-18)23-21(26)16-8-9-24(12-16)17-3-1-2-15(10-17)14-4-5-14/h1-3,10,14,16,18-20H,4-9,11-12H2,(H,23,26)/t16-,18-,19+,20+/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-cyclopropylphenyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-cyclopropylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 2.59, 4 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-cyclopropylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).