3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C21H19F3N4O2 — CID 59539677

IUPAC3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(C(O)C(F)(F)F)c2)nc1
InChIInChI=1S/C21H19F3N4O2/c1-12-3-4-17(27-10-12)14-7-15(19(29)21(22,23)24)9-16(8-14)20(30)28-13(2)18-11-25-5-6-26-18/h3-11,13,19,29H,1-2H3,(H,28,30)/t13-,19?/m1/s1
InChIKeyRWFRQIYPJHHYFV-BSOCMFCZSA-N
MW416.40 g/mol
LogP3.93
Rot. Bonds5

About 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 59539677) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID59539677
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(C(O)C(F)(F)F)c2)nc1
InChIInChI=1S/C21H19F3N4O2/c1-12-3-4-17(27-10-12)14-7-15(19(29)21(22,23)24)9-16(8-14)20(30)28-13(2)18-11-25-5-6-26-18/h3-11,13,19,29H,1-2H3,(H,28,30)/t13-,19?/m1/s1
InChIKeyRWFRQIYPJHHYFV-BSOCMFCZSA-N
XLogP3.93
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 59539677) is 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(C(O)C(F)(F)F)c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is RWFRQIYPJHHYFV-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12-3-4-17(27-10-12)14-7-15(19(29)21(22,23)24)9-16(8-14)20(30)28-13(2)18-11-25-5-6-26-18/h3-11,13,19,29H,1-2H3,(H,28,30)/t13-,19?/m1/s1.
What are the key properties of 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-N-[(1R)-1-pyrazin-2-ylethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 59539677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).