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

C28H35F3N8O5 — CID 44529291

IUPAC4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCNCCCN3CCOCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N8O3.C2HF3O2/c1-2-34-24-20(36-15-7-11-28-10-6-12-33-13-16-35-17-14-33)18-29-21(19-8-4-3-5-9-19)22(24)30-26(34)23-25(27)32-37-31-23;3-2(4,5)1(6)7/h3-5,8-9,18,28H,2,6-7,10-17H2,1H3,(H2,27,32);(H,6,7)
InChIKeyCVXQNVUOESIKIH-UHFFFAOYSA-N
MW620.63 g/mol
LogP3.46
Rot. Bonds12

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

4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529291) has the molecular formula C28H35F3N8O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-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-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID44529291
Molecular FormulaC28H35F3N8O5
Molecular Weight620.63 g/mol
Exact Mass620.27
IUPAC Name4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCNCCCN3CCOCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N8O3.C2HF3O2/c1-2-34-24-20(36-15-7-11-28-10-6-12-33-13-16-35-17-14-33)18-29-21(19-8-4-3-5-9-19)22(24)30-26(34)23-25(27)32-37-31-23;3-2(4,5)1(6)7/h3-5,8-9,18,28H,2,6-7,10-17H2,1H3,(H2,27,32);(H,6,7)
InChIKeyCVXQNVUOESIKIH-UHFFFAOYSA-N
XLogP3.46
TPSA166.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[3-(3-morpholin-4-ylpropylamino)propoxy]-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-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 44529291) is 4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-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-[3-(3-morpholin-4-ylpropylamino)propoxy]-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-[3-(3-morpholin-4-ylpropylamino)propoxy]-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(OCCCNCCCN3CCOCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CVXQNVUOESIKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3.C2HF3O2/c1-2-34-24-20(36-15-7-11-28-10-6-12-33-13-16-35-17-14-33)18-29-21(19-8-4-3-5-9-19)22(24)30-26(34)23-25(27)32-37-31-23;3-2(4,5)1(6)7/h3-5,8-9,18,28H,2,6-7,10-17H2,1H3,(H2,27,32);(H,6,7).
What are the key properties of 4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 620.63 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-7-[3-(3-morpholin-4-ylpropylamino)propoxy]-4-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).