4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide

C33H31F3N10O7 — CID 162752239

IUPAC4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide
SMILESCNc1cc(CCOc2c(F)cc(C(=O)O)c(-c3ccc(-n4ccnc4)nn3)c2F)c(F)cc1C(=O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O
InChIInChI=1S/C24H18F3N5O5.C8H10N4O.CH3NO/c1-28-18-8-12(15(25)9-13(18)23(33)34)4-7-37-22-16(26)10-14(24(35)36)20(21(22)27)17-2-3-19(31-30-17)32-6-5-29-11-32;9-7(5-13)1-2-8(10)12-4-3-11-6-12;2-1-3/h2-3,5-6,8-11,28H,4,7H2,1H3,(H,33,34)(H,35,36);1-6H,9-10H2;1H,(H2,2,3)/b;7-1-,8-2+;
InChIKeyXEFNLGIHFKVCJZ-DCUYLKGCSA-N
MW736.67 g/mol
LogP2.59
Rot. Bonds12

About 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide

4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide (PubChem CID 162752239) has the molecular formula C33H31F3N10O7 and a molecular weight of 736.67 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide
PubChem CID162752239
Molecular FormulaC33H31F3N10O7
Molecular Weight736.67 g/mol
Exact Mass736.23
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide
SMILESCNc1cc(CCOc2c(F)cc(C(=O)O)c(-c3ccc(-n4ccnc4)nn3)c2F)c(F)cc1C(=O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O
InChIInChI=1S/C24H18F3N5O5.C8H10N4O.CH3NO/c1-28-18-8-12(15(25)9-13(18)23(33)34)4-7-37-22-16(26)10-14(24(35)36)20(21(22)27)17-2-3-19(31-30-17)32-6-5-29-11-32;9-7(5-13)1-2-8(10)12-4-3-11-6-12;2-1-3/h2-3,5-6,8-11,28H,4,7H2,1H3,(H,33,34)(H,35,36);1-6H,9-10H2;1H,(H2,2,3)/b;7-1-,8-2+;
InChIKeyXEFNLGIHFKVCJZ-DCUYLKGCSA-N
XLogP2.59
TPSA269.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.67
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide with MolForge

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Related Compounds

4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752186
4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752067
acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
CID 162752055
(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite
CID 162752177
5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol
CID 162752353
4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013378
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
CID 162752423
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752361
lithium;4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;hydride
CID 174144729
5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 170379287

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide (CID 162752239) is 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide is CNc1cc(CCOc2c(F)cc(C(=O)O)c(-c3ccc(-n4ccnc4)nn3)c2F)c(F)cc1C(=O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide?
The InChIKey is XEFNLGIHFKVCJZ-DCUYLKGCSA-N. The full InChI is InChI=1S/C24H18F3N5O5.C8H10N4O.CH3NO/c1-28-18-8-12(15(25)9-13(18)23(33)34)4-7-37-22-16(26)10-14(24(35)36)20(21(22)27)17-2-3-19(31-30-17)32-6-5-29-11-32;9-7(5-13)1-2-8(10)12-4-3-11-6-12;2-1-3/h2-3,5-6,8-11,28H,4,7H2,1H3,(H,33,34)(H,35,36);1-6H,9-10H2;1H,(H2,2,3)/b;7-1-,8-2+;.
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide?
4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide has a molecular weight of 736.67 g/mol, XLogP of 2.59, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide is sourced from PubChem (CID 162752239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).