1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one

C55H60F2N10O6Si — CID 172958299

IUPAC1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
SMILESCOc1cc(/C(=N/N)c2cccn(C(CO[SiH](C)C(C)(C)C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H36FN5O3Si.C25H24FN5O3/c1-20-17-35(19-33-20)25-14-11-22(16-27(25)38-5)28(34-32)24-8-7-15-36(29(24)37)26(18-39-40(6)30(2,3)4)21-9-12-23(31)13-10-21;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17/h7-17,19,26,40H,18,32H2,1-6H3;3-13,15,22,32H,14,27H2,1-2H3/b34-28-;29-24+
InChIKeyUJPGWPBMVNUBDA-BINWXZHNSA-N
MW1023.23 g/mol
LogP7.74
Rot. Bonds16

About 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one

1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one (PubChem CID 172958299) has the molecular formula C55H60F2N10O6Si and a molecular weight of 1023.23 g/mol. Its IUPAC name is 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
PubChem CID172958299
Molecular FormulaC55H60F2N10O6Si
Molecular Weight1023.23 g/mol
Exact Mass1022.44
IUPAC Name1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
SMILESCOc1cc(/C(=N/N)c2cccn(C(CO[SiH](C)C(C)(C)C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H36FN5O3Si.C25H24FN5O3/c1-20-17-35(19-33-20)25-14-11-22(16-27(25)38-5)28(34-32)24-8-7-15-36(29(24)37)26(18-39-40(6)30(2,3)4)21-9-12-23(31)13-10-21;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17/h7-17,19,26,40H,18,32H2,1-6H3;3-13,15,22,32H,14,27H2,1-2H3/b34-28-;29-24+
InChIKeyUJPGWPBMVNUBDA-BINWXZHNSA-N
XLogP7.74
TPSA204.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
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5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
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1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
lithium;magnesium;sodium;1-(1-bromoethyl)-4-fluorobenzene;3-bromo-1-[1-(4-fluorophenyl)ethyl]pyridin-2-one;3-bromo-1H-pyridin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;hydride;3-methoxy-4-(4-methylimidazol-1-yl)benzaldehyde;phosphoryl trichloride;propane;dichloride
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[1-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-5-methyl-2-methylidene-3-pyridinyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The IUPAC name of 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one (CID 172958299) is 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The canonical SMILES for 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one is COc1cc(/C(=N/N)c2cccn(C(CO[SiH](C)C(C)(C)C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The InChIKey is UJPGWPBMVNUBDA-BINWXZHNSA-N. The full InChI is InChI=1S/C30H36FN5O3Si.C25H24FN5O3/c1-20-17-35(19-33-20)25-14-11-22(16-27(25)38-5)28(34-32)24-8-7-15-36(29(24)37)26(18-39-40(6)30(2,3)4)21-9-12-23(31)13-10-21;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17/h7-17,19,26,40H,18,32H2,1-6H3;3-13,15,22,32H,14,27H2,1-2H3/b34-28-;29-24+.
What are the key properties of 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one has a molecular weight of 1023.23 g/mol, XLogP of 7.74, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(methyl)silyl]oxy-1-(4-fluorophenyl)ethyl]-3-[(Z)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one is sourced from PubChem (CID 172958299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).