4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid

C34H26F2N10O7 — CID 167013416

IUPAC4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCOc3cc(NC(=O)c4ccc(-c5ccnn5C)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C34H26F2N10O7/c1-45-28(7-10-37-45)22-3-5-24(43-41-22)31(47)39-26-13-17(20(35)14-18(26)33(49)50)9-12-53-30-16-27(19(34(51)52)15-21(30)36)40-32(48)25-6-4-23(42-44-25)29-8-11-38-46(29)2/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyPDXBIHFUQBIVLT-UHFFFAOYSA-N
MW724.64 g/mol
LogP3.87
Rot. Bonds12

About 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid

4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 167013416) has the molecular formula C34H26F2N10O7 and a molecular weight of 724.64 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID167013416
Molecular FormulaC34H26F2N10O7
Molecular Weight724.64 g/mol
Exact Mass724.20
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCOc3cc(NC(=O)c4ccc(-c5ccnn5C)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C34H26F2N10O7/c1-45-28(7-10-37-45)22-3-5-24(43-41-22)31(47)39-26-13-17(20(35)14-18(26)33(49)50)9-12-53-30-16-27(19(34(51)52)15-21(30)36)40-32(48)25-6-4-23(42-44-25)29-8-11-38-46(29)2/h3-8,10-11,13-16H,9,12H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyPDXBIHFUQBIVLT-UHFFFAOYSA-N
XLogP3.87
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 167013416) is 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is Cn1nccc1-c1ccc(C(=O)Nc2cc(CCOc3cc(NC(=O)c4ccc(-c5ccnn5C)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is PDXBIHFUQBIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O7/c1-45-28(7-10-37-45)22-3-5-24(43-41-22)31(47)39-26-13-17(20(35)14-18(26)33(49)50)9-12-53-30-16-27(19(34(51)52)15-21(30)36)40-32(48)25-6-4-23(42-44-25)29-8-11-38-46(29)2/h3-8,10-11,13-16H,9,12H2,1-2H3,(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-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 724.64 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167013416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).