5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile

C20H16ClN7O4 — CID 45278119

IUPAC5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN7O4/c21-16-6-1-12(10-24-16)11-25-7-8-26-19(23)15(9-22)17(18(20(25)26)28(31)32)13-2-4-14(5-3-13)27(29)30/h1-6,10,17H,7-8,11,23H2
InChIKeyMVLSCVVCMPERLY-UHFFFAOYSA-N
MW453.85 g/mol
LogP2.70
Rot. Bonds5

About 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile

5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 45278119) has the molecular formula C20H16ClN7O4 and a molecular weight of 453.85 g/mol. Its IUPAC name is 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-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-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID45278119
Molecular FormulaC20H16ClN7O4
Molecular Weight453.85 g/mol
Exact Mass453.10
IUPAC Name5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCN(Cc3ccc(Cl)nc3)C2=C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN7O4/c21-16-6-1-12(10-24-16)11-25-7-8-26-19(23)15(9-22)17(18(20(25)26)28(31)32)13-2-4-14(5-3-13)27(29)30/h1-6,10,17H,7-8,11,23H2
InChIKeyMVLSCVVCMPERLY-UHFFFAOYSA-N
XLogP2.70
TPSA155.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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
(7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 172825826
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
(5R,7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 122369895
(1R)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
CID 175540746
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole
CID 71517943
1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-5-propoxy-7-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 44571986
1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
CID 89392554
1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol
CID 89392550
5-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-7-(furan-2-yl)-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-a]pyridine-6,6-dicarbonitrile
CID 46221987
1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 44571883
N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine
CID 102127232

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-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-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile (CID 45278119) is 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-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-])C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is MVLSCVVCMPERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O4/c21-16-6-1-12(10-24-16)11-25-7-8-26-19(23)15(9-22)17(18(20(25)26)28(31)32)13-2-4-14(5-3-13)27(29)30/h1-6,10,17H,7-8,11,23H2.
What are the key properties of 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile?
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 453.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 45278119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).