7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid

C29H35F3N8O4 — CID 164920956

IUPAC7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid
SMILESCC(=N\C1CCN(C(C)(C)C)CC1)/C(=N\N)c1cc(OC(C)c2cncc(OC(F)(F)F)c2)n2c(C#N)cnc2c1.O=CO
InChIInChI=1S/C28H33F3N8O2.CH2O2/c1-17(36-21-6-8-38(9-7-21)27(3,4)5)26(37-33)19-11-24-35-15-22(13-32)39(24)25(12-19)40-18(2)20-10-23(16-34-14-20)41-28(29,30)31;2-1-3/h10-12,14-16,18,21H,6-9,33H2,1-5H3;1H,(H,2,3)/b36-17+,37-26+;
InChIKeyHAGVJAVKRJNZFH-JOGBYOGZSA-N
MW616.65 g/mol
LogP4.73
Rot. Bonds7

About 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid

7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid (PubChem CID 164920956) has the molecular formula C29H35F3N8O4 and a molecular weight of 616.65 g/mol. Its IUPAC name is 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid
PubChem CID164920956
Molecular FormulaC29H35F3N8O4
Molecular Weight616.65 g/mol
Exact Mass616.27
IUPAC Name7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid
SMILESCC(=N\C1CCN(C(C)(C)C)CC1)/C(=N\N)c1cc(OC(C)c2cncc(OC(F)(F)F)c2)n2c(C#N)cnc2c1.O=CO
InChIInChI=1S/C28H33F3N8O2.CH2O2/c1-17(36-21-6-8-38(9-7-21)27(3,4)5)26(37-33)19-11-24-35-15-22(13-32)39(24)25(12-19)40-18(2)20-10-23(16-34-14-20)41-28(29,30)31;2-1-3/h10-12,14-16,18,21H,6-9,33H2,1-5H3;1H,(H,2,3)/b36-17+,37-26+;
InChIKeyHAGVJAVKRJNZFH-JOGBYOGZSA-N
XLogP4.73
TPSA163.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid?
The IUPAC name of 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid (CID 164920956) is 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid?
The canonical SMILES for 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid is CC(=N\C1CCN(C(C)(C)C)CC1)/C(=N\N)c1cc(OC(C)c2cncc(OC(F)(F)F)c2)n2c(C#N)cnc2c1.O=CO.
What is the InChIKey of 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid?
The InChIKey is HAGVJAVKRJNZFH-JOGBYOGZSA-N. The full InChI is InChI=1S/C28H33F3N8O2.CH2O2/c1-17(36-21-6-8-38(9-7-21)27(3,4)5)26(37-33)19-11-24-35-15-22(13-32)39(24)25(12-19)40-18(2)20-10-23(16-34-14-20)41-28(29,30)31;2-1-3/h10-12,14-16,18,21H,6-9,33H2,1-5H3;1H,(H,2,3)/b36-17+,37-26+;.
What are the key properties of 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid?
7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid has a molecular weight of 616.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-tert-butylpiperidin-4-yl)iminopropanehydrazonoyl]-5-[1-[5-(trifluoromethoxy)-3-pyridinyl]ethoxy]imidazo[1,2-a]pyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 164920956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).