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

C35H27F2N9O6 — CID 167013441

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1cccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C35H27F2N9O6/c1-45-12-3-6-30(45)25-7-8-26(42-41-25)32(47)39-28-14-19(23(36)16-21(28)34(49)50)4-2-5-20-15-29(22(35(51)52)17-24(20)37)40-33(48)27-9-10-31(44-43-27)46-13-11-38-18-46/h3,6-18H,2,4-5H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyNRWKACDWKOYRDU-UHFFFAOYSA-N
MW707.65 g/mol
LogP4.81
Rot. Bonds12

About 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 167013441) has the molecular formula C35H27F2N9O6 and a molecular weight of 707.65 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-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID167013441
Molecular FormulaC35H27F2N9O6
Molecular Weight707.65 g/mol
Exact Mass707.21
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1cccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C35H27F2N9O6/c1-45-12-3-6-30(45)25-7-8-26(42-41-25)32(47)39-28-14-19(23(36)16-21(28)34(49)50)4-2-5-20-15-29(22(35(51)52)17-24(20)37)40-33(48)27-9-10-31(44-43-27)46-13-11-38-18-46/h3,6-18H,2,4-5H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyNRWKACDWKOYRDU-UHFFFAOYSA-N
XLogP4.81
TPSA207.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid with MolForge

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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-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 167013441) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid is Cn1cccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is NRWKACDWKOYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N9O6/c1-45-12-3-6-30(45)25-7-8-26(42-41-25)32(47)39-28-14-19(23(36)16-21(28)34(49)50)4-2-5-20-15-29(22(35(51)52)17-24(20)37)40-33(48)27-9-10-31(44-43-27)46-13-11-38-18-46/h3,6-18H,2,4-5H2,1H3,(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-(1-methylpyrrol-2-yl)pyridazine-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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 707.65 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-(1-methylpyrrol-2-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167013441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).