4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid

C28H33F2N3O4S — CID 57437889

IUPAC4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC34CC5CC(C3)CC(OC(F)F)(C5)C4)c2SC2CCCCC2)cc1
InChIInChI=1S/C28H33F2N3O4S/c29-26(30)37-28-13-17-10-18(14-28)12-27(11-17,16-28)32-23(34)22-15-31-33(20-8-6-19(7-9-20)25(35)36)24(22)38-21-4-2-1-3-5-21/h6-9,15,17-18,21,26H,1-5,10-14,16H2,(H,32,34)(H,35,36)
InChIKeyKKWPLRMVYXOOED-UHFFFAOYSA-N
MW545.65 g/mol
LogP6.06
Rot. Bonds8

About 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid

4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid (PubChem CID 57437889) has the molecular formula C28H33F2N3O4S and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid
PubChem CID57437889
Molecular FormulaC28H33F2N3O4S
Molecular Weight545.65 g/mol
Exact Mass545.22
IUPAC Name4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NC34CC5CC(C3)CC(OC(F)F)(C5)C4)c2SC2CCCCC2)cc1
InChIInChI=1S/C28H33F2N3O4S/c29-26(30)37-28-13-17-10-18(14-28)12-27(11-17,16-28)32-23(34)22-15-31-33(20-8-6-19(7-9-20)25(35)36)24(22)38-21-4-2-1-3-5-21/h6-9,15,17-18,21,26H,1-5,10-14,16H2,(H,32,34)(H,35,36)
InChIKeyKKWPLRMVYXOOED-UHFFFAOYSA-N
XLogP6.06
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 71453634
4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
CID 25007063
4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 140530971
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide
CID 68502715
N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 68743552
methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
CID 140531001
4-[4-[cyclohexyl(methyl)carbamoyl]-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005941
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 70851173
6-(cyclopentylamino)pyridine-3-carboxylic acid
CID 1447952

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid (CID 57437889) is 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NC34CC5CC(C3)CC(OC(F)F)(C5)C4)c2SC2CCCCC2)cc1.
What is the InChIKey of 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid?
The InChIKey is KKWPLRMVYXOOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4S/c29-26(30)37-28-13-17-10-18(14-28)12-27(11-17,16-28)32-23(34)22-15-31-33(20-8-6-19(7-9-20)25(35)36)24(22)38-21-4-2-1-3-5-21/h6-9,15,17-18,21,26H,1-5,10-14,16H2,(H,32,34)(H,35,36).
What are the key properties of 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid?
4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid has a molecular weight of 545.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclohexylsulfanyl-4-[[3-(difluoromethoxy)-1-adamantyl]carbamoyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 57437889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).