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

C26H28FN3O5 — CID 90644397

IUPAC(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O5/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/h6,9-16,24H,3-5,7-8H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyWXWDASPOKBCBCE-DEOSSOPVSA-N
MW481.52 g/mol
LogP4.46
Rot. Bonds8

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

(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid (PubChem CID 90644397) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
PubChem CID90644397
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O5/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/h6,9-16,24H,3-5,7-8H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1
InChIKeyWXWDASPOKBCBCE-DEOSSOPVSA-N
XLogP4.46
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid (CID 90644397) is (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic 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-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid?
The InChIKey is WXWDASPOKBCBCE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28FN3O5/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/h6,9-16,24H,3-5,7-8H2,1-2H3,(H,28,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 90644397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).