(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene

C40H39FN6O5 — CID 144877079

IUPAC(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene
SMILESCCN(/C=C(\C(C)=O)C(=O)Nc1ccc(Oc2cc(-c3cn(C)cn3)cn3nccc23)c(OCc2ccccc2)c1)C(C)=O.Cc1ccc(F)cc1
InChIInChI=1S/C33H32N6O5.C7H7F/c1-5-38(23(3)41)18-27(22(2)40)33(42)36-26-11-12-30(32(16-26)43-20-24-9-7-6-8-10-24)44-31-15-25(28-19-37(4)21-34-28)17-39-29(31)13-14-35-39;1-6-2-4-7(8)5-3-6/h6-19,21H,5,20H2,1-4H3,(H,36,42);2-5H,1H3/b27-18+;
InChIKeyUBTGXHFWXBUABX-ZEJCXCISSA-N
MW702.79 g/mol
LogP7.52
Rot. Bonds11

About (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene

(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene (PubChem CID 144877079) has the molecular formula C40H39FN6O5 and a molecular weight of 702.79 g/mol. Its IUPAC name is (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene
PubChem CID144877079
Molecular FormulaC40H39FN6O5
Molecular Weight702.79 g/mol
Exact Mass702.30
IUPAC Name(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene
SMILESCCN(/C=C(\C(C)=O)C(=O)Nc1ccc(Oc2cc(-c3cn(C)cn3)cn3nccc23)c(OCc2ccccc2)c1)C(C)=O.Cc1ccc(F)cc1
InChIInChI=1S/C33H32N6O5.C7H7F/c1-5-38(23(3)41)18-27(22(2)40)33(42)36-26-11-12-30(32(16-26)43-20-24-9-7-6-8-10-24)44-31-15-25(28-19-37(4)21-34-28)17-39-29(31)13-14-35-39;1-6-2-4-7(8)5-3-6/h6-19,21H,5,20H2,1-4H3,(H,36,42);2-5H,1H3/b27-18+;
InChIKeyUBTGXHFWXBUABX-ZEJCXCISSA-N
XLogP7.52
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide
CID 134423697
(4-fluorophenyl) N-[3-fluoro-4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]carbamate
CID 118203835
5-[2-[3-fluoro-4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 149417288
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
CID 67849323
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
(4-fluorophenyl) N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]carbamate
CID 123972789
(Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806139
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]propanamide
CID 33126695
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
2-(4-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 159458448
1-(4-fluorophenyl)-N-[3-fluoro-4-(6-pyridin-4-ylpyrazolo[1,5-a]pyridin-4-yl)oxyphenyl]-2-oxopyridine-3-carboxamide
CID 118203931

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene?
The IUPAC name of (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene (CID 144877079) is (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene.
What is the SMILES notation for (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene?
The canonical SMILES for (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene is CCN(/C=C(\C(C)=O)C(=O)Nc1ccc(Oc2cc(-c3cn(C)cn3)cn3nccc23)c(OCc2ccccc2)c1)C(C)=O.Cc1ccc(F)cc1.
What is the InChIKey of (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene?
The InChIKey is UBTGXHFWXBUABX-ZEJCXCISSA-N. The full InChI is InChI=1S/C33H32N6O5.C7H7F/c1-5-38(23(3)41)18-27(22(2)40)33(42)36-26-11-12-30(32(16-26)43-20-24-9-7-6-8-10-24)44-31-15-25(28-19-37(4)21-34-28)17-39-29(31)13-14-35-39;1-6-2-4-7(8)5-3-6/h6-19,21H,5,20H2,1-4H3,(H,36,42);2-5H,1H3/b27-18+;.
What are the key properties of (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene?
(2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene has a molecular weight of 702.79 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[acetyl(ethyl)amino]methylidene]-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-3-oxobutanamide;1-fluoro-4-methylbenzene is sourced from PubChem (CID 144877079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).