3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide

C22H19F3N6O2 — CID 143640299

IUPAC3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(O[C@H](N)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H19F3N6O2/c1-12-3-4-14(19(32)29-18-7-8-28-31(18)2)10-17(12)13-5-6-16-15(9-13)11-27-30-20(16)33-21(26)22(23,24)25/h3-11,21H,26H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyLCFPEZKXRJPARH-NRFANRHFSA-N
MW456.43 g/mol
LogP3.82
Rot. Bonds5

About 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide

3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide (PubChem CID 143640299) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
PubChem CID143640299
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(O[C@H](N)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H19F3N6O2/c1-12-3-4-14(19(32)29-18-7-8-28-31(18)2)10-17(12)13-5-6-16-15(9-13)11-27-30-20(16)33-21(26)22(23,24)25/h3-11,21H,26H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyLCFPEZKXRJPARH-NRFANRHFSA-N
XLogP3.82
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide (CID 143640299) is 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccnn2C)cc1-c1ccc2c(O[C@H](N)C(F)(F)F)nncc2c1.
What is the InChIKey of 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is LCFPEZKXRJPARH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-12-3-4-14(19(32)29-18-7-8-28-31(18)2)10-17(12)13-5-6-16-15(9-13)11-27-30-20(16)33-21(26)22(23,24)25/h3-11,21H,26H2,1-2H3,(H,29,32)/t21-/m0/s1.
What are the key properties of 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide?
3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide has a molecular weight of 456.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S)-1-amino-2,2,2-trifluoroethoxy]phthalazin-6-yl]-4-methyl-N-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 143640299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).