1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one

C27H24F2N4O4 — CID 71272472

IUPAC1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCc2ccccc2)nc(C(=O)C=CN(C)C)c1=O
InChIInChI=1S/C27H24F2N4O4/c1-31(2)12-11-23(34)26-27(35)25(36-3)16-33(30-26)22-10-9-19(32-14-20(28)21(29)15-32)13-24(22)37-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyWIUSOTFUWPKDLR-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.15
Rot. Bonds9

About 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one

1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one (PubChem CID 71272472) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
PubChem CID71272472
Molecular FormulaC27H24F2N4O4
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC Name1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCc2ccccc2)nc(C(=O)C=CN(C)C)c1=O
InChIInChI=1S/C27H24F2N4O4/c1-31(2)12-11-23(34)26-27(35)25(36-3)16-33(30-26)22-10-9-19(32-14-20(28)21(29)15-32)13-24(22)37-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyWIUSOTFUWPKDLR-UHFFFAOYSA-N
XLogP4.15
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-difluoropyrrol-1-yl)-2-(fluoromethoxy)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 71275832
3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one
CID 131745115
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
(E)-3-(dimethylamino)-1-[5-(methoxymethoxy)-2-phenylmethoxy-4-pyridinyl]prop-2-en-1-one
CID 155338392
1-[2-(difluoromethoxy)phenyl]-5-methoxy-N,N-dimethyl-4-oxopyridazine-3-carboxamide
CID 59436241
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
CID 59436190
1-(2,3-difluoro-4-morpholin-4-ylphenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
CID 58072528
3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one
CID 59436283
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
methyl 1-(3-fluoro-4-phenylmethoxyphenyl)-2-oxopyridine-3-carboxylate
CID 145189134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one (CID 71272472) is 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one.
What is the SMILES notation for 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The canonical SMILES for 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one is COc1cn(-c2ccc(-n3cc(F)c(F)c3)cc2OCc2ccccc2)nc(C(=O)C=CN(C)C)c1=O.
What is the InChIKey of 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The InChIKey is WIUSOTFUWPKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c1-31(2)12-11-23(34)26-27(35)25(36-3)16-33(30-26)22-10-9-19(32-14-20(28)21(29)15-32)13-24(22)37-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3.
What are the key properties of 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one has a molecular weight of 506.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one is sourced from PubChem (CID 71272472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).