(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

C26H29F2N3O5 — CID 67362931

IUPAC(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nn1-c1ccccc1F
InChIInChI=1S/C26H29F2N3O5/c1-25(2,3)26(4,35)15-36-22-13-20(30-31(22)21-12-8-7-11-18(21)28)24(34)29-19(14-23(32)33)16-9-5-6-10-17(16)27/h5-13,19,35H,14-15H2,1-4H3,(H,29,34)(H,32,33)/t19-,26-/m0/s1
InChIKeyPIPKYVHPIPAVLH-SIBVEZHUSA-N
MW501.53 g/mol
LogP4.27
Rot. Bonds9

About (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67362931) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID67362931
Molecular FormulaC26H29F2N3O5
Molecular Weight501.53 g/mol
Exact Mass501.21
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nn1-c1ccccc1F
InChIInChI=1S/C26H29F2N3O5/c1-25(2,3)26(4,35)15-36-22-13-20(30-31(22)21-12-8-7-11-18(21)28)24(34)29-19(14-23(32)33)16-9-5-6-10-17(16)27/h5-13,19,35H,14-15H2,1-4H3,(H,29,34)(H,32,33)/t19-,26-/m0/s1
InChIKeyPIPKYVHPIPAVLH-SIBVEZHUSA-N
XLogP4.27
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67362931) is (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is PIPKYVHPIPAVLH-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-25(2,3)26(4,35)15-36-22-13-20(30-31(22)21-12-8-7-11-18(21)28)24(34)29-19(14-23(32)33)16-9-5-6-10-17(16)27/h5-13,19,35H,14-15H2,1-4H3,(H,29,34)(H,32,33)/t19-,26-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 501.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67362931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).