N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide

C35H34N8O2 — CID 158611434

IUPACN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.N#CN1CCC(NC(=O)c2cc(-c3ccccc3)cnn2)C1
InChIInChI=1S/C19H19N3O.C16H15N5O/c1-21(18-11-12-22(13-18)14-20)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15;17-11-21-7-6-14(10-21)19-16(22)15-8-13(9-18-20-15)12-4-2-1-3-5-12/h2-10,18H,11-13H2,1H3;1-5,8-9,14H,6-7,10H2,(H,19,22)
InChIKeyHWWQODXHRFRMBX-UHFFFAOYSA-N
MW598.71 g/mol
LogP4.41
Rot. Bonds6

About N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide

N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide (PubChem CID 158611434) has the molecular formula C35H34N8O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide
PubChem CID158611434
Molecular FormulaC35H34N8O2
Molecular Weight598.71 g/mol
Exact Mass598.28
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide
SMILESCN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.N#CN1CCC(NC(=O)c2cc(-c3ccccc3)cnn2)C1
InChIInChI=1S/C19H19N3O.C16H15N5O/c1-21(18-11-12-22(13-18)14-20)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15;17-11-21-7-6-14(10-21)19-16(22)15-8-13(9-18-20-15)12-4-2-1-3-5-12/h2-10,18H,11-13H2,1H3;1-5,8-9,14H,6-7,10H2,(H,19,22)
InChIKeyHWWQODXHRFRMBX-UHFFFAOYSA-N
XLogP4.41
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-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

N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
tert-butyl 3-[(5-phenylpyridazine-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 122590937
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 134363588
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 130345313
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 10324082
N-(1-cyanopyrrolidin-3-yl)-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909159
N-(1-cyanopyrrolidin-3-yl)-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide
CID 134363605

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide (CID 158611434) is N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide is CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1.N#CN1CCC(NC(=O)c2cc(-c3ccccc3)cnn2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide?
The InChIKey is HWWQODXHRFRMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C16H15N5O/c1-21(18-11-12-22(13-18)14-20)19(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15;17-11-21-7-6-14(10-21)19-16(22)15-8-13(9-18-20-15)12-4-2-1-3-5-12/h2-10,18H,11-13H2,1H3;1-5,8-9,14H,6-7,10H2,(H,19,22).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide has a molecular weight of 598.71 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 158611434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).