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

C25H18BrClN6O3 — CID 46221987

IUPAC5-(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
SMILESN#CC1(C#N)C(c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1c1cccc(Br)c1
InChIInChI=1S/C25H18BrClN6O3/c26-18-4-1-3-17(11-18)23-25(14-28,15-29)21(19-5-2-10-36-19)22(33(34)35)24-31(8-9-32(23)24)13-16-6-7-20(27)30-12-16/h1-7,10-12,21,23H,8-9,13H2
InChIKeyFASCMEHKPGNAID-UHFFFAOYSA-N
MW565.82 g/mol
LogP5.23
Rot. Bonds5

About 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

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 (PubChem CID 46221987) has the molecular formula C25H18BrClN6O3 and a molecular weight of 565.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID46221987
Molecular FormulaC25H18BrClN6O3
Molecular Weight565.82 g/mol
Exact Mass564.03
IUPAC Name5-(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
SMILESN#CC1(C#N)C(c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1c1cccc(Br)c1
InChIInChI=1S/C25H18BrClN6O3/c26-18-4-1-3-17(11-18)23-25(14-28,15-29)21(19-5-2-10-36-19)22(33(34)35)24-31(8-9-32(23)24)13-16-6-7-20(27)30-12-16/h1-7,10-12,21,23H,8-9,13H2
InChIKeyFASCMEHKPGNAID-UHFFFAOYSA-N
XLogP5.23
TPSA123.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(C#N)C(c2ccco2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1c1cccc(Br)c1.
What is the InChIKey of 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?
The InChIKey is FASCMEHKPGNAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN6O3/c26-18-4-1-3-17(11-18)23-25(14-28,15-29)21(19-5-2-10-36-19)22(33(34)35)24-31(8-9-32(23)24)13-16-6-7-20(27)30-12-16/h1-7,10-12,21,23H,8-9,13H2.
What are the key properties of 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?
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 has a molecular weight of 565.82 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46221987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).