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

C34H30F2N10O6 — CID 167013384

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(N2CCNCC2)nn1
InChIInChI=1S/C34H30F2N10O6/c35-23-16-21(33(49)50)27(39-31(47)25-4-6-29(43-41-25)45-11-8-37-9-12-45)14-19(23)2-1-3-20-15-28(22(34(51)52)17-24(20)36)40-32(48)26-5-7-30(44-42-26)46-13-10-38-18-46/h4-7,10,13-18,37H,1-3,8-9,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyJEFFBXCTYTXYAA-UHFFFAOYSA-N
MW712.67 g/mol
LogP3.22
Rot. Bonds12

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013384) has the molecular formula C34H30F2N10O6 and a molecular weight of 712.67 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013384
Molecular FormulaC34H30F2N10O6
Molecular Weight712.67 g/mol
Exact Mass712.23
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(N2CCNCC2)nn1
InChIInChI=1S/C34H30F2N10O6/c35-23-16-21(33(49)50)27(39-31(47)25-4-6-29(43-41-25)45-11-8-37-9-12-45)14-19(23)2-1-3-20-15-28(22(34(51)52)17-24(20)36)40-32(48)26-5-7-30(44-42-26)46-13-10-38-18-46/h4-7,10,13-18,37H,1-3,8-9,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyJEFFBXCTYTXYAA-UHFFFAOYSA-N
XLogP3.22
TPSA217.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013384) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(N2CCNCC2)nn1.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is JEFFBXCTYTXYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N10O6/c35-23-16-21(33(49)50)27(39-31(47)25-4-6-29(43-41-25)45-11-8-37-9-12-45)14-19(23)2-1-3-20-15-28(22(34(51)52)17-24(20)36)40-32(48)26-5-7-30(44-42-26)46-13-10-38-18-46/h4-7,10,13-18,37H,1-3,8-9,11-12H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 712.67 g/mol, XLogP of 3.22, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-piperazin-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).