2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile

C23H15Cl2FN6O2 — CID 122623874

IUPAC2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cl)c(F)c1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3ccc(N)nc3Cl)[nH]1)CC2
InChIInChI=1S/C23H15Cl2FN6O2/c24-15-3-1-12(8-27)18(19(15)26)13-7-11-5-6-23(33,20(11)32(34)10-13)22-29-9-16(30-22)14-2-4-17(28)31-21(14)25/h1-4,7,9-10,33H,5-6H2,(H2,28,31)(H,29,30)
InChIKeyNCWBDLWQPMGLHE-UHFFFAOYSA-N
MW497.32 g/mol
LogP3.85
Rot. Bonds3

About 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile

2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile (PubChem CID 122623874) has the molecular formula C23H15Cl2FN6O2 and a molecular weight of 497.32 g/mol. Its IUPAC name is 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile
PubChem CID122623874
Molecular FormulaC23H15Cl2FN6O2
Molecular Weight497.32 g/mol
Exact Mass496.06
IUPAC Name2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cl)c(F)c1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3ccc(N)nc3Cl)[nH]1)CC2
InChIInChI=1S/C23H15Cl2FN6O2/c24-15-3-1-12(8-27)18(19(15)26)13-7-11-5-6-23(33,20(11)32(34)10-13)22-29-9-16(30-22)14-2-4-17(28)31-21(14)25/h1-4,7,9-10,33H,5-6H2,(H2,28,31)(H,29,30)
InChIKeyNCWBDLWQPMGLHE-UHFFFAOYSA-N
XLogP3.85
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile with MolForge

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Related Compounds

US10081617, Example 72
CID 122623871
US10081617, Example 25
CID 122623922
US10081617, Example 77
CID 122623953
US10081617, Example 26
CID 122623962
US10081617, Example 67
CID 122632627
US10081617, Example 23
CID 136215504
US10081617, Example 24
CID 136215505
US10081617, Example 104
CID 136215511
US10081617, Example 79
CID 136215513
US10081617, Example 42
CID 122623985
US10081617, Example 90
CID 122623997
US10081617, Example 14
CID 122623991

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile?
The IUPAC name of 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile (CID 122623874) is 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile.
What is the SMILES notation for 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile?
The canonical SMILES for 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile is N#Cc1ccc(Cl)c(F)c1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3ccc(N)nc3Cl)[nH]1)CC2.
What is the InChIKey of 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile?
The InChIKey is NCWBDLWQPMGLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN6O2/c24-15-3-1-12(8-27)18(19(15)26)13-7-11-5-6-23(33,20(11)32(34)10-13)22-29-9-16(30-22)14-2-4-17(28)31-21(14)25/h1-4,7,9-10,33H,5-6H2,(H2,28,31)(H,29,30).
What are the key properties of 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile?
2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile has a molecular weight of 497.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-3-yl]-4-chloro-3-fluorobenzonitrile is sourced from PubChem (CID 122623874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).