4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid

C34H32FN3O3 — CID 176773301

IUPAC4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2cnn(Cc3ccc4ccccc4c3)c12)C1CCC(C(=O)O)CC1
InChIInChI=1S/C34H32FN3O3/c1-21(23-8-10-26(11-9-23)34(40)41)37-33(39)31-18-28(25-12-14-30(35)15-13-25)17-29-19-36-38(32(29)31)20-22-6-7-24-4-2-3-5-27(24)16-22/h2-7,12-19,21,23,26H,8-11,20H2,1H3,(H,37,39)(H,40,41)/t21-,23?,26?/m0/s1
InChIKeyQVAJKKXFNFYQSJ-ZMWWRJPQSA-N
MW549.65 g/mol
LogP7.05
Rot. Bonds7

About 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid

4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 176773301) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID176773301
Molecular FormulaC34H32FN3O3
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC Name4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2cnn(Cc3ccc4ccccc4c3)c12)C1CCC(C(=O)O)CC1
InChIInChI=1S/C34H32FN3O3/c1-21(23-8-10-26(11-9-23)34(40)41)37-33(39)31-18-28(25-12-14-30(35)15-13-25)17-29-19-36-38(32(29)31)20-22-6-7-24-4-2-3-5-27(24)16-22/h2-7,12-19,21,23,26H,8-11,20H2,1H3,(H,37,39)(H,40,41)/t21-,23?,26?/m0/s1
InChIKeyQVAJKKXFNFYQSJ-ZMWWRJPQSA-N
XLogP7.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[1-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772030
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 176771700
4-[1-[[5-(4-cyanophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771251
4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772855
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187939
N-[(1R)-1-cyclopropylethyl]-6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 41042469

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid (CID 176773301) is 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2cnn(Cc3ccc4ccccc4c3)c12)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is QVAJKKXFNFYQSJ-ZMWWRJPQSA-N. The full InChI is InChI=1S/C34H32FN3O3/c1-21(23-8-10-26(11-9-23)34(40)41)37-33(39)31-18-28(25-12-14-30(35)15-13-25)17-29-19-36-38(32(29)31)20-22-6-7-24-4-2-3-5-27(24)16-22/h2-7,12-19,21,23,26H,8-11,20H2,1H3,(H,37,39)(H,40,41)/t21-,23?,26?/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid?
4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176773301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).