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

C28H32F3N9O5 — CID 87771206

IUPAC[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)NC4CCCCC4)c3)ncc(OCCCN)c21
InChIInChI=1S/C28H32F3N9O5/c1-2-39-23-19(43-13-7-12-32)15-34-20(21(23)36-25(39)22-24(33)38-45-37-22)16-8-6-11-18(14-16)40(44-26(41)28(29,30)31)27(42)35-17-9-4-3-5-10-17/h6,8,11,14-15,17H,2-5,7,9-10,12-13,32H2,1H3,(H2,33,38)(H,35,42)
InChIKeyPILILIRRXRUUEG-UHFFFAOYSA-N
MW631.62 g/mol
LogP4.35
Rot. Bonds9

About [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate (PubChem CID 87771206) has the molecular formula C28H32F3N9O5 and a molecular weight of 631.62 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-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate
PubChem CID87771206
Molecular FormulaC28H32F3N9O5
Molecular Weight631.62 g/mol
Exact Mass631.25
IUPAC Name[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)NC4CCCCC4)c3)ncc(OCCCN)c21
InChIInChI=1S/C28H32F3N9O5/c1-2-39-23-19(43-13-7-12-32)15-34-20(21(23)36-25(39)22-24(33)38-45-37-22)16-8-6-11-18(14-16)40(44-26(41)28(29,30)31)27(42)35-17-9-4-3-5-10-17/h6,8,11,14-15,17H,2-5,7,9-10,12-13,32H2,1H3,(H2,33,38)(H,35,42)
InChIKeyPILILIRRXRUUEG-UHFFFAOYSA-N
XLogP4.35
TPSA189.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate (CID 87771206) is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]-N-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)NC4CCCCC4)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate?
The InChIKey is PILILIRRXRUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O5/c1-2-39-23-19(43-13-7-12-32)15-34-20(21(23)36-25(39)22-24(33)38-45-37-22)16-8-6-11-18(14-16)40(44-26(41)28(29,30)31)27(42)35-17-9-4-3-5-10-17/h6,8,11,14-15,17H,2-5,7,9-10,12-13,32H2,1H3,(H2,33,38)(H,35,42).
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-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate has a molecular weight of 631.62 g/mol, XLogP of 4.35, 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-(cyclohexylcarbamoyl)anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87771206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).