1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid

C28H27ClF3N9O5 — CID 44529712

About 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44529712) has the molecular formula C28H27ClF3N9O5 and a molecular weight of 662.03 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44529712
• Molecular Formula: C28H27ClF3N9O5
• Molecular Weight: 662.03 g/mol
• Exact Mass: 661.18
• IUPAC Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26ClN9O3.C2HF3O2/c1-2-36-23-19(38-11-5-10-28)14-30-20(21(23)33-25(36)22-24(29)35-39-34-22)15-6-3-8-17(12-15)31-26(37)32-18-9-4-7-16(27)13-18;3-2(4,5)1(6)7/h3-4,6-9,12-14H,2,5,10-11,28H2,1H3,(H2,29,35)(H2,31,32,37);(H,6,7)
• InChIKey: KZNPJKROIAHLGZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 209.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid (CID 44529712) is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is KZNPJKROIAHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3.C2HF3O2/c1-2-36-23-19(38-11-5-10-28)14-30-20(21(23)33-25(36)22-24(29)35-39-34-22)15-6-3-8-17(12-15)31-26(37)32-18-9-4-7-16(27)13-18;3-2(4,5)1(6)7/h3-4,6-9,12-14H,2,5,10-11,28H2,1H3,(H2,29,35)(H2,31,32,37);(H,6,7).

What are the key properties of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid?

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 662.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-chlorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).