4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C34H24F2N10O6 — CID 167013243

IUPAC4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESC=C(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H24F2N10O6/c1-18(10-19-12-27(21(33(49)50)14-23(19)35)39-31(47)25-2-4-29(43-41-25)45-8-6-37-16-45)11-20-13-28(22(34(51)52)15-24(20)36)40-32(48)26-3-5-30(44-42-26)46-9-7-38-17-46/h2-9,12-17H,1,10-11H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyNTMQTCNEPPWNSS-UHFFFAOYSA-N
MW706.63 g/mol
LogP4.16
Rot. Bonds12

About 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013243) has the molecular formula C34H24F2N10O6 and a molecular weight of 706.63 g/mol. Its IUPAC name is 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013243
Molecular FormulaC34H24F2N10O6
Molecular Weight706.63 g/mol
Exact Mass706.18
IUPAC Name4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESC=C(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H24F2N10O6/c1-18(10-19-12-27(21(33(49)50)14-23(19)35)39-31(47)25-2-4-29(43-41-25)45-8-6-37-16-45)11-20-13-28(22(34(51)52)15-24(20)36)40-32(48)26-3-5-30(44-42-26)46-9-7-38-17-46/h2-9,12-17H,1,10-11H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyNTMQTCNEPPWNSS-UHFFFAOYSA-N
XLogP4.16
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.63
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013243) is 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is C=C(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is NTMQTCNEPPWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N10O6/c1-18(10-19-12-27(21(33(49)50)14-23(19)35)39-31(47)25-2-4-29(43-41-25)45-8-6-37-16-45)11-20-13-28(22(34(51)52)15-24(20)36)40-32(48)26-3-5-30(44-42-26)46-9-7-38-17-46/h2-9,12-17H,1,10-11H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 706.63 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).