N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide

C25H24N4O2 — CID 167261398

IUPACN-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
SMILESCC1CN(C#N)C[C@]1(C)NC(=O)c1ccc(-c2cnccc2Oc2ccccc2)cc1
InChIInChI=1S/C25H24N4O2/c1-18-15-29(17-26)16-25(18,2)28-24(30)20-10-8-19(9-11-20)22-14-27-13-12-23(22)31-21-6-4-3-5-7-21/h3-14,18H,15-16H2,1-2H3,(H,28,30)/t18?,25-/m0/s1
InChIKeyCCRVJZRVBZZUGU-LYIYLXCWSA-N
MW412.49 g/mol
LogP4.46
Rot. Bonds5

About N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide

N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide (PubChem CID 167261398) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
PubChem CID167261398
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
SMILESCC1CN(C#N)C[C@]1(C)NC(=O)c1ccc(-c2cnccc2Oc2ccccc2)cc1
InChIInChI=1S/C25H24N4O2/c1-18-15-29(17-26)16-25(18,2)28-24(30)20-10-8-19(9-11-20)22-14-27-13-12-23(22)31-21-6-4-3-5-7-21/h3-14,18H,15-16H2,1-2H3,(H,28,30)/t18?,25-/m0/s1
InChIKeyCCRVJZRVBZZUGU-LYIYLXCWSA-N
XLogP4.46
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 166843442
3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120700571
2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
CID 90226018
N-[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]prop-2-enamide
CID 89266732
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide
CID 170053467
(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 163621658
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
(2S,4S)-4-methoxy-1-methyl-N-(4-phenoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 128987474
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162481898
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]acetamide
CID 129142524
N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 163744423

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide?
The IUPAC name of N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide (CID 167261398) is N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide is CC1CN(C#N)C[C@]1(C)NC(=O)c1ccc(-c2cnccc2Oc2ccccc2)cc1.
What is the InChIKey of N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide?
The InChIKey is CCRVJZRVBZZUGU-LYIYLXCWSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-15-29(17-26)16-25(18,2)28-24(30)20-10-8-19(9-11-20)22-14-27-13-12-23(22)31-21-6-4-3-5-7-21/h3-14,18H,15-16H2,1-2H3,(H,28,30)/t18?,25-/m0/s1.
What are the key properties of N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide?
N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 167261398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).