(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C21H17F6N5O6 — CID 154885800

IUPAC(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc[n+]([O-])c1)N1CCc2[nH]cnc2C1c1ccccn1
InChIInChI=1S/C17H15N5O2.2C2HF3O2/c23-17(12-4-3-8-21(24)10-12)22-9-6-13-15(20-11-19-13)16(22)14-5-1-2-7-18-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11,16H,6,9H2,(H,19,20);2*(H,6,7)
InChIKeyPMWKBQKBFKTCFB-UHFFFAOYSA-N
MW549.38 g/mol
LogP2.49
Rot. Bonds2

About (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885800) has the molecular formula C21H17F6N5O6 and a molecular weight of 549.38 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885800
Molecular FormulaC21H17F6N5O6
Molecular Weight549.38 g/mol
Exact Mass549.11
IUPAC Name(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc[n+]([O-])c1)N1CCc2[nH]cnc2C1c1ccccn1
InChIInChI=1S/C17H15N5O2.2C2HF3O2/c23-17(12-4-3-8-21(24)10-12)22-9-6-13-15(20-11-19-13)16(22)14-5-1-2-7-18-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11,16H,6,9H2,(H,19,20);2*(H,6,7)
InChIKeyPMWKBQKBFKTCFB-UHFFFAOYSA-N
XLogP2.49
TPSA163.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 154885800) is (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc[n+]([O-])c1)N1CCc2[nH]cnc2C1c1ccccn1.
What is the InChIKey of (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMWKBQKBFKTCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.2C2HF3O2/c23-17(12-4-3-8-21(24)10-12)22-9-6-13-15(20-11-19-13)16(22)14-5-1-2-7-18-14;2*3-2(4,5)1(6)7/h1-5,7-8,10-11,16H,6,9H2,(H,19,20);2*(H,6,7).
What are the key properties of (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).