2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile

C26H34ClFN8O2 — CID 164921020

IUPAC2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile
SMILESCC.CC1CCCN(C#N)C1.[H]/N=C(C)/C(=N\N)c1cc(OC(CO)c2ccc(F)cn2)c2c(Cl)cnn2c1
InChIInChI=1S/C17H16ClFN6O2.C7H12N2.C2H6/c1-9(20)16(24-21)10-4-14(17-12(18)6-23-25(17)7-10)27-15(8-26)13-3-2-11(19)5-22-13;1-7-3-2-4-9(5-7)6-8;1-2/h2-7,15,20,26H,8,21H2,1H3;7H,2-5H2,1H3;1-2H3/b20-9+,24-16+;;
InChIKeyZZDILZMHMITWOX-XDPASQEJSA-N
MW545.06 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile

2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile (PubChem CID 164921020) has the molecular formula C26H34ClFN8O2 and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile
PubChem CID164921020
Molecular FormulaC26H34ClFN8O2
Molecular Weight545.06 g/mol
Exact Mass544.25
IUPAC Name2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile
SMILESCC.CC1CCCN(C#N)C1.[H]/N=C(C)/C(=N\N)c1cc(OC(CO)c2ccc(F)cn2)c2c(Cl)cnn2c1
InChIInChI=1S/C17H16ClFN6O2.C7H12N2.C2H6/c1-9(20)16(24-21)10-4-14(17-12(18)6-23-25(17)7-10)27-15(8-26)13-3-2-11(19)5-22-13;1-7-3-2-4-9(5-7)6-8;1-2/h2-7,15,20,26H,8,21H2,1H3;7H,2-5H2,1H3;1-2H3/b20-9+,24-16+;;
InChIKeyZZDILZMHMITWOX-XDPASQEJSA-N
XLogP4.56
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile?
The IUPAC name of 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile (CID 164921020) is 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile.
What is the SMILES notation for 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile?
The canonical SMILES for 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile is CC.CC1CCCN(C#N)C1.[H]/N=C(C)/C(=N\N)c1cc(OC(CO)c2ccc(F)cn2)c2c(Cl)cnn2c1.
What is the InChIKey of 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile?
The InChIKey is ZZDILZMHMITWOX-XDPASQEJSA-N. The full InChI is InChI=1S/C17H16ClFN6O2.C7H12N2.C2H6/c1-9(20)16(24-21)10-4-14(17-12(18)6-23-25(17)7-10)27-15(8-26)13-3-2-11(19)5-22-13;1-7-3-2-4-9(5-7)6-8;1-2/h2-7,15,20,26H,8,21H2,1H3;7H,2-5H2,1H3;1-2H3/b20-9+,24-16+;;.
What are the key properties of 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile?
2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile has a molecular weight of 545.06 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile is sourced from PubChem (CID 164921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).