2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

C28H27ClFN5O4 — CID 167254463

IUPAC2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESCOc1cc(F)cc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CCC(CC(=O)O)CC5)c43)nn2)c1
InChIInChI=1S/C28H27ClFN5O4/c1-39-23-11-17(10-20(30)13-23)25-7-6-22(33-34-25)15-35-27-18(14-31-35)9-19(29)12-24(27)28(38)32-21-4-2-16(3-5-21)8-26(36)37/h6-7,9-14,16,21H,2-5,8,15H2,1H3,(H,32,38)(H,36,37)
InChIKeyAGYMOOCHUHSBRI-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.11
Rot. Bonds8

About 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 167254463) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
PubChem CID167254463
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESCOc1cc(F)cc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CCC(CC(=O)O)CC5)c43)nn2)c1
InChIInChI=1S/C28H27ClFN5O4/c1-39-23-11-17(10-20(30)13-23)25-7-6-22(33-34-25)15-35-27-18(14-31-35)9-19(29)12-24(27)28(38)32-21-4-2-16(3-5-21)8-26(36)37/h6-7,9-14,16,21H,2-5,8,15H2,1H3,(H,32,38)(H,36,37)
InChIKeyAGYMOOCHUHSBRI-UHFFFAOYSA-N
XLogP5.11
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254478
2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254440
2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175827935
5-chloro-1-[[2-(3-fluoro-5-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxamide
CID 166161854
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006
5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
CID 167254462
1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175810036
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187939
5-(difluoromethoxy)-1-[[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]methyl]indazole
CID 175809954
2-(4-chlorophenoxy)-N-[4-[3-(3,5-difluorophenoxy)-2-oxopropyl]cyclohexyl]acetamide
CID 149043391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (CID 167254463) is 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is COc1cc(F)cc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CCC(CC(=O)O)CC5)c43)nn2)c1.
What is the InChIKey of 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The InChIKey is AGYMOOCHUHSBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-39-23-11-17(10-20(30)13-23)25-7-6-22(33-34-25)15-35-27-18(14-31-35)9-19(29)12-24(27)28(38)32-21-4-2-16(3-5-21)8-26(36)37/h6-7,9-14,16,21H,2-5,8,15H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 552.01 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 167254463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).