(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid

C26H22FN3O5 — CID 118568561

IUPAC(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O5/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(29-30(20)18-13-11-17(27)12-14-18)25(31)28-24(26(32)33)16-7-4-3-5-8-16/h3-15,24H,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyMQPLVIUKJRBWFK-DEOSSOPVSA-N
MW475.48 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 118568561) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID118568561
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O5/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(29-30(20)18-13-11-17(27)12-14-18)25(31)28-24(26(32)33)16-7-4-3-5-8-16/h3-15,24H,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyMQPLVIUKJRBWFK-DEOSSOPVSA-N
XLogP4.25
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid (CID 118568561) is (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is MQPLVIUKJRBWFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-34-21-9-6-10-22(35-2)23(21)20-15-19(29-30(20)18-13-11-17(27)12-14-18)25(31)28-24(26(32)33)16-7-4-3-5-8-16/h3-15,24H,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 475.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 118568561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).