5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C34H29FN12O7 — CID 167013644

IUPAC5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(N2CCOCC2)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H29FN12O7/c35-23-17-27(38-32(49)25-5-7-30-41-43-44-47(30)42-25)21(33(50)51)14-19(23)2-1-3-20-15-26(22(34(52)53)16-28(20)45-10-12-54-13-11-45)37-31(48)24-4-6-29(40-39-24)46-9-8-36-18-46/h4-9,14-18H,1-3,10-13H2,(H,37,48)(H,38,49)(H,50,51)(H,52,53)
InChIKeyZNALHBDTQGLHNW-UHFFFAOYSA-N
MW736.68 g/mol
LogP2.55
Rot. Bonds12

About 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013644) has the molecular formula C34H29FN12O7 and a molecular weight of 736.68 g/mol. Its IUPAC name is 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013644
Molecular FormulaC34H29FN12O7
Molecular Weight736.68 g/mol
Exact Mass736.23
IUPAC Name5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(N2CCOCC2)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H29FN12O7/c35-23-17-27(38-32(49)25-5-7-30-41-43-44-47(30)42-25)21(33(50)51)14-19(23)2-1-3-20-15-26(22(34(52)53)16-28(20)45-10-12-54-13-11-45)37-31(48)24-4-6-29(40-39-24)46-9-8-36-18-46/h4-9,14-18H,1-3,10-13H2,(H,37,48)(H,38,49)(H,50,51)(H,52,53)
InChIKeyZNALHBDTQGLHNW-UHFFFAOYSA-N
XLogP2.55
TPSA244.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013644) is 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(N2CCOCC2)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is ZNALHBDTQGLHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN12O7/c35-23-17-27(38-32(49)25-5-7-30-41-43-44-47(30)42-25)21(33(50)51)14-19(23)2-1-3-20-15-26(22(34(52)53)16-28(20)45-10-12-54-13-11-45)37-31(48)24-4-6-29(40-39-24)46-9-8-36-18-46/h4-9,14-18H,1-3,10-13H2,(H,37,48)(H,38,49)(H,50,51)(H,52,53).
What are the key properties of 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 736.68 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).