2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol

C22H25ClFN7O2 — CID 164920302

IUPAC2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol
SMILESCNC1CC(/N=C(C)/C(=N\N)c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)C1
InChIInChI=1S/C22H25ClFN7O2/c1-12(29-16-6-15(7-16)26-2)21(30-25)13-5-19(22-17(23)9-28-31(22)10-13)33-20(11-32)18-4-3-14(24)8-27-18/h3-5,8-10,15-16,20,26,32H,6-7,11,25H2,1-2H3/b29-12+,30-21+
InChIKeyTXQADNIULSSDIM-JKEXQVSXSA-N
MW473.94 g/mol
LogP2.51
Rot. Bonds8

About 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol

2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol (PubChem CID 164920302) has the molecular formula C22H25ClFN7O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol.

Molecular Properties

Compound Name2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol
PubChem CID164920302
Molecular FormulaC22H25ClFN7O2
Molecular Weight473.94 g/mol
Exact Mass473.17
IUPAC Name2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol
SMILESCNC1CC(/N=C(C)/C(=N\N)c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)C1
InChIInChI=1S/C22H25ClFN7O2/c1-12(29-16-6-15(7-16)26-2)21(30-25)13-5-19(22-17(23)9-28-31(22)10-13)33-20(11-32)18-4-3-14(24)8-27-18/h3-5,8-10,15-16,20,26,32H,6-7,11,25H2,1-2H3/b29-12+,30-21+
InChIKeyTXQADNIULSSDIM-JKEXQVSXSA-N
XLogP2.51
TPSA122.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Related Compounds

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Vepugratinib
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(2S)-2-amino-3-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-1-ol
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US10144734, Example 430
CID 134435436
3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-2-methyl-5-(1-piperidin-4-yl-1h-pyrazol-4-yl)-pyridine
CID 24960023
2-[4-[4-[5-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
CID 24961124
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
CID 59231701
3-[2-(2,6-Dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
CID 91407310
1-[(2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
CID 121416275
[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 121416344
[2-[(2S)-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 121416345
1-[2-Amino-2-(3-fluoro-4-methoxyphenyl)ethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
CID 121416349

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol?
The IUPAC name of 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol (CID 164920302) is 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol.
What is the SMILES notation for 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol?
The canonical SMILES for 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol is CNC1CC(/N=C(C)/C(=N\N)c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)C1.
What is the InChIKey of 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol?
The InChIKey is TXQADNIULSSDIM-JKEXQVSXSA-N. The full InChI is InChI=1S/C22H25ClFN7O2/c1-12(29-16-6-15(7-16)26-2)21(30-25)13-5-19(22-17(23)9-28-31(22)10-13)33-20(11-32)18-4-3-14(24)8-27-18/h3-5,8-10,15-16,20,26,32H,6-7,11,25H2,1-2H3/b29-12+,30-21+.
What are the key properties of 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol?
2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol has a molecular weight of 473.94 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[2-[3-(methylamino)cyclobutyl]iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol is sourced from PubChem (CID 164920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).