2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid

C21H20F3N5O3 — CID 67495970

IUPAC2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1CC(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)13-29-18(11-16(28-29)15-6-8-25-9-7-15)27-20(32)17(26-12-19(30)31)10-14-4-2-1-3-5-14/h1-9,11,17,26H,10,12-13H2,(H,27,32)(H,30,31)
InChIKeyDXXVAJCATIFREK-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.73
Rot. Bonds9

About 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid

2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid (PubChem CID 67495970) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid
PubChem CID67495970
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1CC(F)(F)F
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)13-29-18(11-16(28-29)15-6-8-25-9-7-15)27-20(32)17(26-12-19(30)31)10-14-4-2-1-3-5-14/h1-9,11,17,26H,10,12-13H2,(H,27,32)(H,30,31)
InChIKeyDXXVAJCATIFREK-UHFFFAOYSA-N
XLogP2.73
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid (CID 67495970) is 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid is O=C(O)CNC(Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1CC(F)(F)F.
What is the InChIKey of 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid?
The InChIKey is DXXVAJCATIFREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)13-29-18(11-16(28-29)15-6-8-25-9-7-15)27-20(32)17(26-12-19(30)31)10-14-4-2-1-3-5-14/h1-9,11,17,26H,10,12-13H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid?
2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid has a molecular weight of 447.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid is sourced from PubChem (CID 67495970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).