7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C23H16Cl2F3N5O2 — CID 122623871

IUPAC7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(F)F)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H16Cl2F3N5O2/c24-14-3-1-13(21(27)28)17(18(14)26)11-7-10-5-6-23(34,19(10)33(35)9-11)22-30-8-15(31-22)12-2-4-16(29)32-20(12)25/h1-4,7-9,21,34H,5-6H2,(H2,29,32)(H,30,31)
InChIKeyJOBKSCDXBXWGHD-UHFFFAOYSA-N
MW522.31 g/mol
LogP4.92
Rot. Bonds4

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

7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623871) has the molecular formula C23H16Cl2F3N5O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122623871
Molecular FormulaC23H16Cl2F3N5O2
Molecular Weight522.31 g/mol
Exact Mass521.06
IUPAC Name7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(F)F)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H16Cl2F3N5O2/c24-14-3-1-13(21(27)28)17(18(14)26)11-7-10-5-6-23(34,19(10)33(35)9-11)22-30-8-15(31-22)12-2-4-16(29)32-20(12)25/h1-4,7-9,21,34H,5-6H2,(H2,29,32)(H,30,31)
InChIKeyJOBKSCDXBXWGHD-UHFFFAOYSA-N
XLogP4.92
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol with MolForge

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Related Compounds

US10081617, Example 83
CID 122623874
US10081617, Example 60
CID 122623920
US10081617, Example 25
CID 122623922
US10081617, Example 77
CID 122623953
US10081617, Example 26
CID 122623962
US10081617, Example 67
CID 122632627
US10081617, Example 89
CID 122632685
US10081617, Example 71
CID 122632718
US10081617, Example 111
CID 134358290
US10081617, Example 23
CID 136215504
US10081617, Example 24
CID 136215505
US10081617, Example 104
CID 136215511

Frequently Asked Questions

What is the IUPAC name of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The IUPAC name of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623871) is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.
What is the SMILES notation for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The canonical SMILES for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(F)F)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)c(Cl)n1.
What is the InChIKey of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is JOBKSCDXBXWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N5O2/c24-14-3-1-13(21(27)28)17(18(14)26)11-7-10-5-6-23(34,19(10)33(35)9-11)22-30-8-15(31-22)12-2-4-16(29)32-20(12)25/h1-4,7-9,21,34H,5-6H2,(H2,29,32)(H,30,31).
What are the key properties of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 522.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).