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

C23H17Cl2F2N5O2 — CID 122623953

IUPAC7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5C(F)F)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H17Cl2F2N5O2/c24-13-1-2-14(21(26)27)16(8-13)12-7-11-5-6-23(33,19(11)32(34)10-12)22-29-9-17(30-22)15-3-4-18(28)31-20(15)25/h1-4,7-10,21,33H,5-6H2,(H2,28,31)(H,29,30)
InChIKeyVWYMEDHYDORKIT-UHFFFAOYSA-N
MW504.32 g/mol
LogP4.78
Rot. Bonds4

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

7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122623953) has the molecular formula C23H17Cl2F2N5O2 and a molecular weight of 504.32 g/mol. Its IUPAC name is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122623953
Molecular FormulaC23H17Cl2F2N5O2
Molecular Weight504.32 g/mol
Exact Mass503.07
IUPAC Name7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5C(F)F)c[n+]([O-])c43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H17Cl2F2N5O2/c24-13-1-2-14(21(26)27)16(8-13)12-7-11-5-6-23(33,19(11)32(34)10-12)22-29-9-17(30-22)15-3-4-18(28)31-20(15)25/h1-4,7-10,21,33H,5-6H2,(H2,28,31)(H,29,30)
InChIKeyVWYMEDHYDORKIT-UHFFFAOYSA-N
XLogP4.78
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 54.78
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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122623953) is 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-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-[5-chloro-2-(difluoromethyl)phenyl]-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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5C(F)F)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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is VWYMEDHYDORKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N5O2/c24-13-1-2-14(21(26)27)16(8-13)12-7-11-5-6-23(33,19(11)32(34)10-12)22-29-9-17(30-22)15-3-4-18(28)31-20(15)25/h1-4,7-10,21,33H,5-6H2,(H2,28,31)(H,29,30).
What are the key properties of 7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
7-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-3-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 504.32 g/mol, XLogP of 4.78, 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-[5-chloro-2-(difluoromethyl)phenyl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122623953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).