4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

C30H28N4O4 — CID 146187939

IUPAC4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)cc(-c2ccc(Cn3ncc4cccc(C(=O)NC5CCC(C(=O)O)CC5)c43)cc2)c1
InChIInChI=1S/C30H28N4O4/c1-38-26-14-20(16-31)13-24(15-26)21-7-5-19(6-8-21)18-34-28-23(17-32-34)3-2-4-27(28)29(35)33-25-11-9-22(10-12-25)30(36)37/h2-8,13-15,17,22,25H,9-12,18H2,1H3,(H,33,35)(H,36,37)
InChIKeyXLBLKBLJXAULGN-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.01
Rot. Bonds7

About 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 146187939) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID146187939
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)cc(-c2ccc(Cn3ncc4cccc(C(=O)NC5CCC(C(=O)O)CC5)c43)cc2)c1
InChIInChI=1S/C30H28N4O4/c1-38-26-14-20(16-31)13-24(15-26)21-7-5-19(6-8-21)18-34-28-23(17-32-34)3-2-4-27(28)29(35)33-25-11-9-22(10-12-25)30(36)37/h2-8,13-15,17,22,25H,9-12,18H2,1H3,(H,33,35)(H,36,37)
InChIKeyXLBLKBLJXAULGN-UHFFFAOYSA-N
XLogP5.01
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167249005
2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 174144101
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid
CID 176773301
2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254463
methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248751
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
6-hydroxy-1-[(4-methoxyphenyl)methyl]indazole-7-carbonitrile
CID 168877274
4-[1-[[5-(4-cyanophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771251
4-[(4-methoxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119228986

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 146187939) is 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1cc(C#N)cc(-c2ccc(Cn3ncc4cccc(C(=O)NC5CCC(C(=O)O)CC5)c43)cc2)c1.
What is the InChIKey of 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XLBLKBLJXAULGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-38-26-14-20(16-31)13-24(15-26)21-7-5-19(6-8-21)18-34-28-23(17-32-34)3-2-4-27(28)29(35)33-25-11-9-22(10-12-25)30(36)37/h2-8,13-15,17,22,25H,9-12,18H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146187939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).