N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide

C25H21ClN4O3 — CID 19422677

IUPACN-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC2Cc2ccc(-c3ccccc3)c(C#N)c2)c([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C25H21ClN4O3/c1-14-22(26)15(2)28-24(23(14)30(32)33)29-25(31)21-12-18(21)10-16-8-9-20(19(11-16)13-27)17-6-4-3-5-7-17/h3-9,11,18,21H,10,12H2,1-2H3,(H,28,29,31)
InChIKeyIXNAWYLMUMTVTM-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.62
Rot. Bonds6

About N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide

N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 19422677) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID19422677
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC NameN-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC2Cc2ccc(-c3ccccc3)c(C#N)c2)c([N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C25H21ClN4O3/c1-14-22(26)15(2)28-24(23(14)30(32)33)29-25(31)21-12-18(21)10-16-8-9-20(19(11-16)13-27)17-6-4-3-5-7-17/h3-9,11,18,21H,10,12H2,1-2H3,(H,28,29,31)
InChIKeyIXNAWYLMUMTVTM-UHFFFAOYSA-N
XLogP5.62
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.62
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide (CID 19422677) is N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide is Cc1nc(NC(=O)C2CC2Cc2ccc(-c3ccccc3)c(C#N)c2)c([N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is IXNAWYLMUMTVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-14-22(26)15(2)28-24(23(14)30(32)33)29-25(31)21-12-18(21)10-16-8-9-20(19(11-16)13-27)17-6-4-3-5-7-17/h3-9,11,18,21H,10,12H2,1-2H3,(H,28,29,31).
What are the key properties of N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide?
N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4,6-dimethyl-3-nitro-2-pyridinyl)-2-[(3-cyano-4-phenylphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 19422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).