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

C31H32F3N9O7 — CID 44529728

IUPACethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc(-c3ncc(OCCCN)c4c3nc(-c3nonc3N)n4CC)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O5.C2HF3O2/c1-3-38-25-21(42-13-7-12-30)16-32-22(23(25)35-27(38)24-26(31)37-43-36-24)17-8-5-10-19(14-17)33-29(40)34-20-11-6-9-18(15-20)28(39)41-4-2;3-2(4,5)1(6)7/h5-6,8-11,14-16H,3-4,7,12-13,30H2,1-2H3,(H2,31,37)(H2,33,34,40);(H,6,7)
InChIKeyWIUOBUJUSBCHNB-UHFFFAOYSA-N
MW699.65 g/mol
LogP4.93
Rot. Bonds11

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

ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44529728) has the molecular formula C31H32F3N9O7 and a molecular weight of 699.65 g/mol. Its IUPAC name is ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44529728
Molecular FormulaC31H32F3N9O7
Molecular Weight699.65 g/mol
Exact Mass699.24
IUPAC Nameethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc(-c3ncc(OCCCN)c4c3nc(-c3nonc3N)n4CC)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O5.C2HF3O2/c1-3-38-25-21(42-13-7-12-30)16-32-22(23(25)35-27(38)24-26(31)37-43-36-24)17-8-5-10-19(14-17)33-29(40)34-20-11-6-9-18(15-20)28(39)41-4-2;3-2(4,5)1(6)7/h5-6,8-11,14-16H,3-4,7,12-13,30H2,1-2H3,(H2,31,37)(H2,33,34,40);(H,6,7)
InChIKeyWIUOBUJUSBCHNB-UHFFFAOYSA-N
XLogP4.93
TPSA235.63 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44529728) is ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cccc(NC(=O)Nc2cccc(-c3ncc(OCCCN)c4c3nc(-c3nonc3N)n4CC)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is WIUOBUJUSBCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O5.C2HF3O2/c1-3-38-25-21(42-13-7-12-30)16-32-22(23(25)35-27(38)24-26(31)37-43-36-24)17-8-5-10-19(14-17)33-29(40)34-20-11-6-9-18(15-20)28(39)41-4-2;3-2(4,5)1(6)7/h5-6,8-11,14-16H,3-4,7,12-13,30H2,1-2H3,(H2,31,37)(H2,33,34,40);(H,6,7).
What are the key properties of ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 699.65 g/mol, XLogP of 4.93, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).