3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid

C29H24ClF2N3O6 — CID 67969890

IUPAC3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2c(F)cc(Cl)cc2F)n1
InChIInChI=1S/C29H24ClF2N3O6/c30-19-11-22(31)21(23(32)12-19)15-35-25(28(38)39)14-24(34-35)27(37)33-20(13-26(36)29(40)41)10-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,11-12,14,20,26,36H,10,13,15H2,(H,33,37)(H,38,39)(H,40,41)/t20-,26?/m1/s1
InChIKeyKNTJMRVKTABRJY-TUHVGIAZSA-N
MW583.98 g/mol
LogP4.40
Rot. Bonds11

About 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 67969890) has the molecular formula C29H24ClF2N3O6 and a molecular weight of 583.98 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID67969890
Molecular FormulaC29H24ClF2N3O6
Molecular Weight583.98 g/mol
Exact Mass583.13
IUPAC Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2c(F)cc(Cl)cc2F)n1
InChIInChI=1S/C29H24ClF2N3O6/c30-19-11-22(31)21(23(32)12-19)15-35-25(28(38)39)14-24(34-35)27(37)33-20(13-26(36)29(40)41)10-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,11-12,14,20,26,36H,10,13,15H2,(H,33,37)(H,38,39)(H,40,41)/t20-,26?/m1/s1
InChIKeyKNTJMRVKTABRJY-TUHVGIAZSA-N
XLogP4.40
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.98
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 67969890) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2c(F)cc(Cl)cc2F)n1.
What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is KNTJMRVKTABRJY-TUHVGIAZSA-N. The full InChI is InChI=1S/C29H24ClF2N3O6/c30-19-11-22(31)21(23(32)12-19)15-35-25(28(38)39)14-24(34-35)27(37)33-20(13-26(36)29(40)41)10-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,11-12,14,20,26,36H,10,13,15H2,(H,33,37)(H,38,39)(H,40,41)/t20-,26?/m1/s1.
What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 583.98 g/mol, XLogP of 4.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(4-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).