2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide

C21H18F4N4O2 — CID 90314260

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](CO)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C21H18F4N4O2/c1-11(10-30)29-20(31)16-7-13(21(23,24)25)3-5-14(16)12-2-4-15(17(22)6-12)18-8-28-19(26)9-27-18/h2-9,11,30H,10H2,1H3,(H2,26,28)(H,29,31)/t11-/m1/s1
InChIKeyMCCHDDPIDNGSIN-LLVKDONJSA-N
MW434.39 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 90314260) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID90314260
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](CO)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C21H18F4N4O2/c1-11(10-30)29-20(31)16-7-13(21(23,24)25)3-5-14(16)12-2-4-15(17(22)6-12)18-8-28-19(26)9-27-18/h2-9,11,30H,10H2,1H3,(H2,26,28)(H,29,31)/t11-/m1/s1
InChIKeyMCCHDDPIDNGSIN-LLVKDONJSA-N
XLogP3.66
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide (CID 90314260) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide is C[C@H](CO)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is MCCHDDPIDNGSIN-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-11(10-30)29-20(31)16-7-13(21(23,24)25)3-5-14(16)12-2-4-15(17(22)6-12)18-8-28-19(26)9-27-18/h2-9,11,30H,10H2,1H3,(H2,26,28)(H,29,31)/t11-/m1/s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 434.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90314260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).