[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate

C28H25ClF3N9O5 — CID 90835180

About [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate

[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 90835180) has the molecular formula C28H25ClF3N9O5 and a molecular weight of 660.01 g/mol. Its IUPAC name is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
• PubChem CID: 90835180
• Molecular Formula: C28H25ClF3N9O5
• Molecular Weight: 660.01 g/mol
• Exact Mass: 659.16
• IUPAC Name: [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)Nc4ccc(Cl)cc4)c3)ncc(OCCCN)c21
• InChI: InChI=1S/C28H25ClF3N9O5/c1-2-40-23-19(44-12-4-11-33)14-35-20(21(23)37-25(40)22-24(34)39-46-38-22)15-5-3-6-18(13-15)41(45-26(42)28(30,31)32)27(43)36-17-9-7-16(29)8-10-17/h3,5-10,13-14H,2,4,11-12,33H2,1H3,(H2,34,39)(H,36,43)
• InChIKey: OCHNUDKWQRTVBQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 189.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate (CID 90835180) is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)Nc4ccc(Cl)cc4)c3)ncc(OCCCN)c21.

What is the InChIKey of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?

The InChIKey is OCHNUDKWQRTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N9O5/c1-2-40-23-19(44-12-4-11-33)14-35-20(21(23)37-25(40)22-24(34)39-46-38-22)15-5-3-6-18(13-15)41(45-26(42)28(30,31)32)27(43)36-17-9-7-16(29)8-10-17/h3,5-10,13-14H,2,4,11-12,33H2,1H3,(H2,34,39)(H,36,43).

What are the key properties of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?

[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 660.01 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-[(4-chlorophenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90835180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).