4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

C27H30F3N9O4 — CID 44529475

IUPAC4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N9O2.C2HF3O2/c1-2-34-23-18(35-15-7-6-11-27-12-10-19-28-13-14-29-19)16-30-20(17-8-4-3-5-9-17)21(23)31-25(34)22-24(26)33-36-32-22;3-2(4,5)1(6)7/h3-5,8-9,13-14,16,27H,2,6-7,10-12,15H2,1H3,(H2,26,33)(H,28,29);(H,6,7)
InChIKeyNZBYKAPTXUWPAX-UHFFFAOYSA-N
MW601.59 g/mol
LogP4.10
Rot. Bonds12

About 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529475) has the molecular formula C27H30F3N9O4 and a molecular weight of 601.59 g/mol. Its IUPAC name is 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID44529475
Molecular FormulaC27H30F3N9O4
Molecular Weight601.59 g/mol
Exact Mass601.24
IUPAC Name4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N9O2.C2HF3O2/c1-2-34-23-18(35-15-7-6-11-27-12-10-19-28-13-14-29-19)16-30-20(17-8-4-3-5-9-17)21(23)31-25(34)22-24(26)33-36-32-22;3-2(4,5)1(6)7/h3-5,8-9,13-14,16,27H,2,6-7,10-12,15H2,1H3,(H2,26,33)(H,28,29);(H,6,7)
InChIKeyNZBYKAPTXUWPAX-UHFFFAOYSA-N
XLogP4.10
TPSA182.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 44529475) is 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NZBYKAPTXUWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2.C2HF3O2/c1-2-34-23-18(35-15-7-6-11-27-12-10-19-28-13-14-29-19)16-30-20(17-8-4-3-5-9-17)21(23)31-25(34)22-24(26)33-36-32-22;3-2(4,5)1(6)7/h3-5,8-9,13-14,16,27H,2,6-7,10-12,15H2,1H3,(H2,26,33)(H,28,29);(H,6,7).
What are the key properties of 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 601.59 g/mol, XLogP of 4.10, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-7-[4-[2-(1H-imidazol-2-yl)ethylamino]butoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).