2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride

C22H23ClF4N4O3 — CID 90423465

IUPAC2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)[nH]n3)c(F)c2)c[nH]c1=O.Cl
InChIInChI=1S/C22H22F4N4O3.ClH/c1-4-33-16-8-14(11-27-20(16)32)12-5-6-13(15(23)7-12)9-19(31)28-18-10-17(29-30-18)21(2,3)22(24,25)26;/h5-8,10-11H,4,9H2,1-3H3,(H,27,32)(H2,28,29,30,31);1H
InChIKeyOTGMJTNFIOINDA-UHFFFAOYSA-N
MW502.90 g/mol
LogP4.75
Rot. Bonds7

About 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride

2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride (PubChem CID 90423465) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride
PubChem CID90423465
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Name2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)[nH]n3)c(F)c2)c[nH]c1=O.Cl
InChIInChI=1S/C22H22F4N4O3.ClH/c1-4-33-16-8-14(11-27-20(16)32)12-5-6-13(15(23)7-12)9-19(31)28-18-10-17(29-30-18)21(2,3)22(24,25)26;/h5-8,10-11H,4,9H2,1-3H3,(H,27,32)(H2,28,29,30,31);1H
InChIKeyOTGMJTNFIOINDA-UHFFFAOYSA-N
XLogP4.75
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride?
The IUPAC name of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride (CID 90423465) is 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride is CCOc1cc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)[nH]n3)c(F)c2)c[nH]c1=O.Cl.
What is the InChIKey of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride?
The InChIKey is OTGMJTNFIOINDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3.ClH/c1-4-33-16-8-14(11-27-20(16)32)12-5-6-13(15(23)7-12)9-19(31)28-18-10-17(29-30-18)21(2,3)22(24,25)26;/h5-8,10-11H,4,9H2,1-3H3,(H,27,32)(H2,28,29,30,31);1H.
What are the key properties of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride?
2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride has a molecular weight of 502.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 90423465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).