2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

C27H32F3N9O4 — CID 69297940

IUPAC2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(C(=O)NCCCN3CCN(C)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N9O2.C2HF3O2/c1-3-34-22-18(25(35)27-10-7-11-33-14-12-32(2)13-15-33)16-28-19(17-8-5-4-6-9-17)20(22)29-24(34)21-23(26)31-36-30-21;3-2(4,5)1(6)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,26,31)(H,27,35);(H,6,7)
InChIKeyGYMHZJSESRTBNT-UHFFFAOYSA-N
MW603.61 g/mol
LogP2.75
Rot. Bonds8

About 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69297940) has the molecular formula C27H32F3N9O4 and a molecular weight of 603.61 g/mol. Its IUPAC name is 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69297940
Molecular FormulaC27H32F3N9O4
Molecular Weight603.61 g/mol
Exact Mass603.25
IUPAC Name2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(C(=O)NCCCN3CCN(C)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N9O2.C2HF3O2/c1-3-34-22-18(25(35)27-10-7-11-33-14-12-32(2)13-15-33)16-28-19(17-8-5-4-6-9-17)20(22)29-24(34)21-23(26)31-36-30-21;3-2(4,5)1(6)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,26,31)(H,27,35);(H,6,7)
InChIKeyGYMHZJSESRTBNT-UHFFFAOYSA-N
XLogP2.75
TPSA168.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 52.75
H-Bond Donors ≤ 53
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 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 69297940) is 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(C(=O)NCCCN3CCN(C)CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GYMHZJSESRTBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2.C2HF3O2/c1-3-34-22-18(25(35)27-10-7-11-33-14-12-32(2)13-15-33)16-28-19(17-8-5-4-6-9-17)20(22)29-24(34)21-23(26)31-36-30-21;3-2(4,5)1(6)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,26,31)(H,27,35);(H,6,7).
What are the key properties of 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.61 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69297940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).