4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid

C32H22F2N10O7 — CID 162752402

IUPAC4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-c4cn[nH]c4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C32H22F2N10O7/c33-20-8-18(31(47)48)26(39-29(45)24-3-1-22(41-43-24)16-11-35-36-12-16)7-15(20)5-6-51-28-10-27(19(32(49)50)9-21(28)34)40-30(46)25-4-2-23(42-44-25)17-13-37-38-14-17/h1-4,7-14H,5-6H2,(H,35,36)(H,37,38)(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyPUKFAIWOEGQTJG-UHFFFAOYSA-N
MW696.59 g/mol
LogP3.85
Rot. Bonds12

About 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid

4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 162752402) has the molecular formula C32H22F2N10O7 and a molecular weight of 696.59 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID162752402
Molecular FormulaC32H22F2N10O7
Molecular Weight696.59 g/mol
Exact Mass696.16
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-c4cn[nH]c4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C32H22F2N10O7/c33-20-8-18(31(47)48)26(39-29(45)24-3-1-22(41-43-24)16-11-35-36-12-16)7-15(20)5-6-51-28-10-27(19(32(49)50)9-21(28)34)40-30(46)25-4-2-23(42-44-25)17-13-37-38-14-17/h1-4,7-14H,5-6H2,(H,35,36)(H,37,38)(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyPUKFAIWOEGQTJG-UHFFFAOYSA-N
XLogP3.85
TPSA250.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.59
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 162752402) is 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is O=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-c4cn[nH]c4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is PUKFAIWOEGQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10O7/c33-20-8-18(31(47)48)26(39-29(45)24-3-1-22(41-43-24)16-11-35-36-12-16)7-15(20)5-6-51-28-10-27(19(32(49)50)9-21(28)34)40-30(46)25-4-2-23(42-44-25)17-13-37-38-14-17/h1-4,7-14H,5-6H2,(H,35,36)(H,37,38)(H,39,45)(H,40,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 696.59 g/mol, XLogP of 3.85, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 162752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).