5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile

C20H17ClN6O2 — CID 45278118

IUPAC5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C20H17ClN6O2/c21-16-7-6-13(11-24-16)12-25-8-9-26-19(23)15(10-22)17(14-4-2-1-3-5-14)18(20(25)26)27(28)29/h1-7,11,17H,8-9,12,23H2
InChIKeyZRIMTCNTTDQAOB-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.79
Rot. Bonds4

About 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile

5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 45278118) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID45278118
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C20H17ClN6O2/c21-16-7-6-13(11-24-16)12-25-8-9-26-19(23)15(10-22)17(14-4-2-1-3-5-14)18(20(25)26)27(28)29/h1-7,11,17H,8-9,12,23H2
InChIKeyZRIMTCNTTDQAOB-UHFFFAOYSA-N
XLogP2.79
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile (CID 45278118) is 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile is N#CC1=C(N)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is ZRIMTCNTTDQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-16-7-6-13(11-24-16)12-25-8-9-26-19(23)15(10-22)17(14-4-2-1-3-5-14)18(20(25)26)27(28)29/h1-7,11,17H,8-9,12,23H2.
What are the key properties of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 408.85 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 45278118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).