bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)

C42H44F6N14O8 — CID 172875029

IUPACbis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C19H21N7O2.2C2HF3O2/c2*1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16;2*3-2(4,5)1(6)7/h2*3-5,7-8,11H,2,6,9-10,20H2,1H3,(H2,21,25);2*(H,6,7)
InChIKeyNRWLGISGRADXGS-UHFFFAOYSA-N
MW986.89 g/mol
LogP6.22
Rot. Bonds14

About bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)

bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid) (PubChem CID 172875029) has the molecular formula C42H44F6N14O8 and a molecular weight of 986.89 g/mol. Its IUPAC name is bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)
PubChem CID172875029
Molecular FormulaC42H44F6N14O8
Molecular Weight986.89 g/mol
Exact Mass986.34
IUPAC Namebis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C19H21N7O2.2C2HF3O2/c2*1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16;2*3-2(4,5)1(6)7/h2*3-5,7-8,11H,2,6,9-10,20H2,1H3,(H2,21,25);2*(H,6,7)
InChIKeyNRWLGISGRADXGS-UHFFFAOYSA-N
XLogP6.22
TPSA336.40 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500986.89
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid) (CID 172875029) is bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid) is CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NRWLGISGRADXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N7O2.2C2HF3O2/c2*1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16;2*3-2(4,5)1(6)7/h2*3-5,7-8,11H,2,6,9-10,20H2,1H3,(H2,21,25);2*(H,6,7).
What are the key properties of bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid)?
bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 986.89 g/mol, XLogP of 6.22, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[7-(3-aminopropoxy)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172875029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).