N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide

C25H21BrN4O3 — CID 54163501

IUPACN-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide
SMILESCc1nc(N(Cc2ccc(-c3ccccc3)c(C#N)c2)C(=O)C2CC2)c([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C25H21BrN4O3/c1-15-22(26)16(2)28-24(23(15)30(32)33)29(25(31)19-9-10-19)14-17-8-11-21(20(12-17)13-27)18-6-4-3-5-7-18/h3-8,11-12,19H,9-10,14H2,1-2H3
InChIKeyOQBDSXOBLALJJO-UHFFFAOYSA-N
MW505.37 g/mol
LogP5.85
Rot. Bonds6

About N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide

N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide (PubChem CID 54163501) has the molecular formula C25H21BrN4O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide
PubChem CID54163501
Molecular FormulaC25H21BrN4O3
Molecular Weight505.37 g/mol
Exact Mass504.08
IUPAC NameN-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide
SMILESCc1nc(N(Cc2ccc(-c3ccccc3)c(C#N)c2)C(=O)C2CC2)c([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C25H21BrN4O3/c1-15-22(26)16(2)28-24(23(15)30(32)33)29(25(31)19-9-10-19)14-17-8-11-21(20(12-17)13-27)18-6-4-3-5-7-18/h3-8,11-12,19H,9-10,14H2,1-2H3
InChIKeyOQBDSXOBLALJJO-UHFFFAOYSA-N
XLogP5.85
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide
CID 19422677
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
CID 67713891
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790
N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 21464294
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501
5-[(6-bromo-2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzonitrile
CID 19422675
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile
CID 69399513
N-benzyl-N-(4-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 3173507
(2S)-2-amino-3-(3-cyano-4-phenylphenyl)-N-propan-2-ylpropanamide
CID 126622341
methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
CID 54200264
5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
CID 139840124

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide (CID 54163501) is N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide is Cc1nc(N(Cc2ccc(-c3ccccc3)c(C#N)c2)C(=O)C2CC2)c([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide?
The InChIKey is OQBDSXOBLALJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O3/c1-15-22(26)16(2)28-24(23(15)30(32)33)29(25(31)19-9-10-19)14-17-8-11-21(20(12-17)13-27)18-6-4-3-5-7-18/h3-8,11-12,19H,9-10,14H2,1-2H3.
What are the key properties of N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide?
N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide has a molecular weight of 505.37 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4,6-dimethyl-3-nitro-2-pyridinyl)-N-[(3-cyano-4-phenylphenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 54163501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).