1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

C20H20N6O3 — CID 118980842

IUPAC1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(O[C@H]2CCOC2)cc1-n1cnc(NC(=O)C2CCN(C#N)C2)c1
InChIInChI=1S/C20H20N6O3/c21-8-14-1-2-16(29-17-4-6-28-11-17)7-18(14)26-10-19(23-13-26)24-20(27)15-3-5-25(9-15)12-22/h1-2,7,10,13,15,17H,3-6,9,11H2,(H,24,27)/t15?,17-/m0/s1
InChIKeyNWNRGNGLLCBLJJ-LWKPJOBUSA-N
MW392.42 g/mol
LogP1.65
Rot. Bonds5

About 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide

1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 118980842) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID118980842
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(O[C@H]2CCOC2)cc1-n1cnc(NC(=O)C2CCN(C#N)C2)c1
InChIInChI=1S/C20H20N6O3/c21-8-14-1-2-16(29-17-4-6-28-11-17)7-18(14)26-10-19(23-13-26)24-20(27)15-3-5-25(9-15)12-22/h1-2,7,10,13,15,17H,3-6,9,11H2,(H,24,27)/t15?,17-/m0/s1
InChIKeyNWNRGNGLLCBLJJ-LWKPJOBUSA-N
XLogP1.65
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364625
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980679
(3S)-1-cyano-N-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118981155
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364554
(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130383063
1-cyano-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 118980548
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 161495808
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
1-(5-acetyl-2-cyanophenyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133442836

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (CID 118980842) is 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is N#Cc1ccc(O[C@H]2CCOC2)cc1-n1cnc(NC(=O)C2CCN(C#N)C2)c1.
What is the InChIKey of 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is NWNRGNGLLCBLJJ-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-8-14-1-2-16(29-17-4-6-28-11-17)7-18(14)26-10-19(23-13-26)24-20(27)15-3-5-25(9-15)12-22/h1-2,7,10,13,15,17H,3-6,9,11H2,(H,24,27)/t15?,17-/m0/s1.
What are the key properties of 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).