4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

C26H27ClF3N9O4 — CID 44529360

IUPAC4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3cnc[nH]3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN9O2.C2HF3O2/c1-2-34-22-18(35-10-4-8-27-9-7-17-12-28-14-30-17)13-29-19(15-5-3-6-16(25)11-15)20(22)31-24(34)21-23(26)33-36-32-21;3-2(4,5)1(6)7/h3,5-6,11-14,27H,2,4,7-10H2,1H3,(H2,26,33)(H,28,30);(H,6,7)
InChIKeyTWQUTGLJOQMZRD-UHFFFAOYSA-N
MW622.01 g/mol
LogP4.36
Rot. Bonds11

About 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529360) has the molecular formula C26H27ClF3N9O4 and a molecular weight of 622.01 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID44529360
Molecular FormulaC26H27ClF3N9O4
Molecular Weight622.01 g/mol
Exact Mass621.18
IUPAC Name4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3cnc[nH]3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN9O2.C2HF3O2/c1-2-34-22-18(35-10-4-8-27-9-7-17-12-28-14-30-17)13-29-19(15-5-3-6-16(25)11-15)20(22)31-24(34)21-23(26)33-36-32-21;3-2(4,5)1(6)7/h3,5-6,11-14,27H,2,4,7-10H2,1H3,(H2,26,33)(H,28,30);(H,6,7)
InChIKeyTWQUTGLJOQMZRD-UHFFFAOYSA-N
XLogP4.36
TPSA182.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.01
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 44529360) is 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3cnc[nH]3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TWQUTGLJOQMZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN9O2.C2HF3O2/c1-2-34-22-18(35-10-4-8-27-9-7-17-12-28-14-30-17)13-29-19(15-5-3-6-16(25)11-15)20(22)31-24(34)21-23(26)33-36-32-21;3-2(4,5)1(6)7/h3,5-6,11-14,27H,2,4,7-10H2,1H3,(H2,26,33)(H,28,30);(H,6,7).
What are the key properties of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 622.01 g/mol, XLogP of 4.36, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).