4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal

C36H34F2N10O6 — CID 162752202

IUPAC4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal
SMILESCNc1cc(CCCc2cc(NC(=O)c3ccc(-c4ccnn4C)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O.[H]/N=C(C=O)/C=C\C(=N\[H])c1ccnn1C
InChIInChI=1S/C27H24F2N6O5.C9H10N4O/c1-30-22-10-14(18(28)12-16(22)26(37)38)4-3-5-15-11-23(17(27(39)40)13-19(15)29)32-25(36)21-7-6-20(33-34-21)24-8-9-31-35(24)2;1-13-9(4-5-12-13)8(11)3-2-7(10)6-14/h6-13,30H,3-5H2,1-2H3,(H,32,36)(H,37,38)(H,39,40);2-6,10-11H,1H3/b;3-2-,10-7-,11-8-
InChIKeyFHRAYNOOIHDHAB-MNPMEQPCSA-N
MW740.73 g/mol
LogP4.58
Rot. Bonds14

About 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal

4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal (PubChem CID 162752202) has the molecular formula C36H34F2N10O6 and a molecular weight of 740.73 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal
PubChem CID162752202
Molecular FormulaC36H34F2N10O6
Molecular Weight740.73 g/mol
Exact Mass740.26
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal
SMILESCNc1cc(CCCc2cc(NC(=O)c3ccc(-c4ccnn4C)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O.[H]/N=C(C=O)/C=C\C(=N\[H])c1ccnn1C
InChIInChI=1S/C27H24F2N6O5.C9H10N4O/c1-30-22-10-14(18(28)12-16(22)26(37)38)4-3-5-15-11-23(17(27(39)40)13-19(15)29)32-25(36)21-7-6-20(33-34-21)24-8-9-31-35(24)2;1-13-9(4-5-12-13)8(11)3-2-7(10)6-14/h6-13,30H,3-5H2,1-2H3,(H,32,36)(H,37,38)(H,39,40);2-6,10-11H,1H3/b;3-2-,10-7-,11-8-
InChIKeyFHRAYNOOIHDHAB-MNPMEQPCSA-N
XLogP4.58
TPSA241.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal with MolForge

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Related Compounds

4-[3-[4-Carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013438
4-[3-[4-carboxy-2-fluoro-5-(triazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoic acid
CID 169551037
4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-c]triazine-7-carbonylamino)phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 169551047
4,5-Difluoro-2-[[6-(1-methylpyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 169907251
2-[(6-Pyridazin-4-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 169907325
2-[[2-Amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 17751593
4-[1-[[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]benzoic acid
CID 140105929
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid
CID 143451675
4-[1-[2-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid
CID 143451764
4-[1-[4-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
CID 143451830
4-[1-[3-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid
CID 143451995
4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
CID 143452156

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal (CID 162752202) is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal is CNc1cc(CCCc2cc(NC(=O)c3ccc(-c4ccnn4C)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O.[H]/N=C(C=O)/C=C\C(=N\[H])c1ccnn1C.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal?
The InChIKey is FHRAYNOOIHDHAB-MNPMEQPCSA-N. The full InChI is InChI=1S/C27H24F2N6O5.C9H10N4O/c1-30-22-10-14(18(28)12-16(22)26(37)38)4-3-5-15-11-23(17(27(39)40)13-19(15)29)32-25(36)21-7-6-20(33-34-21)24-8-9-31-35(24)2;1-13-9(4-5-12-13)8(11)3-2-7(10)6-14/h6-13,30H,3-5H2,1-2H3,(H,32,36)(H,37,38)(H,39,40);2-6,10-11H,1H3/b;3-2-,10-7-,11-8-.
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal?
4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal has a molecular weight of 740.73 g/mol, XLogP of 4.58, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal is sourced from PubChem (CID 162752202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).