2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

C29H28FN3O4S — CID 87137529

IUPAC2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIInChI=1S/C29H28FN3O4S/c1-2-37-27-16-26(28(34)31-22(18-38)14-19-8-4-3-5-9-19)32-33(27)17-21-13-12-20(15-25(21)30)23-10-6-7-11-24(23)29(35)36/h3-13,15-16,22,38H,2,14,17-18H2,1H3,(H,31,34)(H,35,36)/t22-/m1/s1
InChIKeyCAKGJKCNJYCFSD-JOCHJYFZSA-N
MW533.63 g/mol
LogP5.11
Rot. Bonds11

About 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid

2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 87137529) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
PubChem CID87137529
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIInChI=1S/C29H28FN3O4S/c1-2-37-27-16-26(28(34)31-22(18-38)14-19-8-4-3-5-9-19)32-33(27)17-21-13-12-20(15-25(21)30)23-10-6-7-11-24(23)29(35)36/h3-13,15-16,22,38H,2,14,17-18H2,1H3,(H,31,34)(H,35,36)/t22-/m1/s1
InChIKeyCAKGJKCNJYCFSD-JOCHJYFZSA-N
XLogP5.11
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66870073
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
2-[4-[[2-ethoxy-5-[(4-fluorophenyl)-(1-sulfanylpropan-2-yl)carbamoyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218477
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 44625483
2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87219179
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
CID 87185283
2-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 135138614
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
CID 71075089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 87137529) is 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is CCOc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1F.
What is the InChIKey of 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The InChIKey is CAKGJKCNJYCFSD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-2-37-27-16-26(28(34)31-22(18-38)14-19-8-4-3-5-9-19)32-33(27)17-21-13-12-20(15-25(21)30)23-10-6-7-11-24(23)29(35)36/h3-13,15-16,22,38H,2,14,17-18H2,1H3,(H,31,34)(H,35,36)/t22-/m1/s1.
What are the key properties of 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid?
2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 533.63 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethoxy-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]pyrazol-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 87137529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).