[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H21F3N6O — CID 71711914

IUPAC[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C22H21F3N6O/c1-30-8-10-31(11-9-30)21(32)15-4-2-14(3-5-15)17-13-28-20(26)19(29-17)16-6-7-18(27-12-16)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H2,26,28)
InChIKeyGJQCXICOYCNNKH-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.19
Rot. Bonds3

About [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71711914) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71711914
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C22H21F3N6O/c1-30-8-10-31(11-9-30)21(32)15-4-2-14(3-5-15)17-13-28-20(26)19(29-17)16-6-7-18(27-12-16)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H2,26,28)
InChIKeyGJQCXICOYCNNKH-UHFFFAOYSA-N
XLogP3.19
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 71711914) is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1.
What is the InChIKey of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GJQCXICOYCNNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-30-8-10-31(11-9-30)21(32)15-4-2-14(3-5-15)17-13-28-20(26)19(29-17)16-6-7-18(27-12-16)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H2,26,28).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 442.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71711914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).