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

C35H28F2N10O6 — CID 167013438

IUPAC4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-c5ccnn5C)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C35H28F2N10O6/c1-46-30(10-12-38-46)24-6-8-26(44-42-24)32(48)40-28-14-18(22(36)16-20(28)34(50)51)4-3-5-19-15-29(21(35(52)53)17-23(19)37)41-33(49)27-9-7-25(43-45-27)31-11-13-39-47(31)2/h6-17H,3-5H2,1-2H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53)
InChIKeyKHBWJGKIGPACDP-UHFFFAOYSA-N
MW722.67 g/mol
LogP4.42
Rot. Bonds12

About 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid

4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 167013438) has the molecular formula C35H28F2N10O6 and a molecular weight of 722.67 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID167013438
Molecular FormulaC35H28F2N10O6
Molecular Weight722.67 g/mol
Exact Mass722.22
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-c5ccnn5C)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C35H28F2N10O6/c1-46-30(10-12-38-46)24-6-8-26(44-42-24)32(48)40-28-14-18(22(36)16-20(28)34(50)51)4-3-5-19-15-29(21(35(52)53)17-23(19)37)41-33(49)27-9-7-25(43-45-27)31-11-13-39-47(31)2/h6-17H,3-5H2,1-2H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53)
InChIKeyKHBWJGKIGPACDP-UHFFFAOYSA-N
XLogP4.42
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.67
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 167013438) is 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is Cn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-c5ccnn5C)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-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is KHBWJGKIGPACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N10O6/c1-46-30(10-12-38-46)24-6-8-26(44-42-24)32(48)40-28-14-18(22(36)16-20(28)34(50)51)4-3-5-19-15-29(21(35(52)53)17-23(19)37)41-33(49)27-9-7-25(43-45-27)31-11-13-39-47(31)2/h6-17H,3-5H2,1-2H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 722.67 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 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-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).