4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid

C31H19F2N11O7 — CID 162752269

IUPAC4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid
SMILESN#Cc1nnn2nc(C(=O)Nc3cc(CCOc4cc(NC(=O)c5ccc(-n6ccnc6)nn5)c(C(=O)O)cc4F)c(F)cc3C(=O)O)ccc12
InChIInChI=1S/C31H19F2N11O7/c32-18-10-16(30(47)48)22(36-29(46)21-1-3-25-24(13-34)39-42-44(25)41-21)9-15(18)5-8-51-26-12-23(17(31(49)50)11-19(26)33)37-28(45)20-2-4-27(40-38-20)43-7-6-35-14-43/h1-4,6-7,9-12,14H,5,8H2,(H,36,46)(H,37,45)(H,47,48)(H,49,50)
InChIKeyXTUDCWIDZLJQHV-UHFFFAOYSA-N
MW695.56 g/mol
LogP2.77
Rot. Bonds11

About 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid

4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid (PubChem CID 162752269) has the molecular formula C31H19F2N11O7 and a molecular weight of 695.56 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid
PubChem CID162752269
Molecular FormulaC31H19F2N11O7
Molecular Weight695.56 g/mol
Exact Mass695.14
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid
SMILESN#Cc1nnn2nc(C(=O)Nc3cc(CCOc4cc(NC(=O)c5ccc(-n6ccnc6)nn5)c(C(=O)O)cc4F)c(F)cc3C(=O)O)ccc12
InChIInChI=1S/C31H19F2N11O7/c32-18-10-16(30(47)48)22(36-29(46)21-1-3-25-24(13-34)39-42-44(25)41-21)9-15(18)5-8-51-26-12-23(17(31(49)50)11-19(26)33)37-28(45)20-2-4-27(40-38-20)43-7-6-35-14-43/h1-4,6-7,9-12,14H,5,8H2,(H,36,46)(H,37,45)(H,47,48)(H,49,50)
InChIKeyXTUDCWIDZLJQHV-UHFFFAOYSA-N
XLogP2.77
TPSA252.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.56
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid with MolForge

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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]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid (CID 162752269) is 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid is N#Cc1nnn2nc(C(=O)Nc3cc(CCOc4cc(NC(=O)c5ccc(-n6ccnc6)nn5)c(C(=O)O)cc4F)c(F)cc3C(=O)O)ccc12.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid?
The InChIKey is XTUDCWIDZLJQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F2N11O7/c32-18-10-16(30(47)48)22(36-29(46)21-1-3-25-24(13-34)39-42-44(25)41-21)9-15(18)5-8-51-26-12-23(17(31(49)50)11-19(26)33)37-28(45)20-2-4-27(40-38-20)43-7-6-35-14-43/h1-4,6-7,9-12,14H,5,8H2,(H,36,46)(H,37,45)(H,47,48)(H,49,50).
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid?
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid has a molecular weight of 695.56 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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]phenoxy]ethyl]-2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 162752269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).