N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide

C24H19ClN4O3 — CID 21464294

IUPACN-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCc1c(Cl)cnc(NC(=O)C2CC2Cc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN4O3/c1-14-21(25)13-27-23(22(14)29(31)32)28-24(30)20-11-18(20)10-15-6-8-16(9-7-15)19-5-3-2-4-17(19)12-26/h2-9,13,18,20H,10-11H2,1H3,(H,27,28,30)
InChIKeyVPZXMDWVLKBZMH-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.31
Rot. Bonds6

About N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide

N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 21464294) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID21464294
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC NameN-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCc1c(Cl)cnc(NC(=O)C2CC2Cc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN4O3/c1-14-21(25)13-27-23(22(14)29(31)32)28-24(30)20-11-18(20)10-15-6-8-16(9-7-15)19-5-3-2-4-17(19)12-26/h2-9,13,18,20H,10-11H2,1H3,(H,27,28,30)
InChIKeyVPZXMDWVLKBZMH-UHFFFAOYSA-N
XLogP5.31
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
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'}

Analyze N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide (CID 21464294) is N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide is Cc1c(Cl)cnc(NC(=O)C2CC2Cc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is VPZXMDWVLKBZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-14-21(25)13-27-23(22(14)29(31)32)28-24(30)20-11-18(20)10-15-6-8-16(9-7-15)19-5-3-2-4-17(19)12-26/h2-9,13,18,20H,10-11H2,1H3,(H,27,28,30).
What are the key properties of N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide?
N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-nitro-2-pyridinyl)-2-[[4-(2-cyanophenyl)phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 21464294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).