2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C18H21F3N6O2 — CID 166391694

IUPAC2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCC(O)(C(N)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N)C(F)(F)F
InChIInChI=1S/C18H21F3N6O2/c1-17(29,18(19,20)21)14(23)16(28)25-9-5-8-13-12(10-22)15(24)27(26-13)11-6-3-2-4-7-11/h2-4,6-7,14,29H,5,8-9,23-24H2,1H3,(H,25,28)
InChIKeyFBVHSGUSBVGESI-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.02
Rot. Bonds7

About 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 166391694) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID166391694
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCC(O)(C(N)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N)C(F)(F)F
InChIInChI=1S/C18H21F3N6O2/c1-17(29,18(19,20)21)14(23)16(28)25-9-5-8-13-12(10-22)15(24)27(26-13)11-6-3-2-4-7-11/h2-4,6-7,14,29H,5,8-9,23-24H2,1H3,(H,25,28)
InChIKeyFBVHSGUSBVGESI-UHFFFAOYSA-N
XLogP1.02
TPSA142.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 166391694) is 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is CC(O)(C(N)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N)C(F)(F)F.
What is the InChIKey of 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is FBVHSGUSBVGESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-17(29,18(19,20)21)14(23)16(28)25-9-5-8-13-12(10-22)15(24)27(26-13)11-6-3-2-4-7-11/h2-4,6-7,14,29H,5,8-9,23-24H2,1H3,(H,25,28).
What are the key properties of 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 410.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 166391694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).