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

C25H27F3N6O — CID 71712055

IUPAC[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C25H27F3N6O/c1-24(2,3)34-12-10-33(11-13-34)23(35)17-6-4-16(5-7-17)19-15-31-22(29)21(32-19)18-8-9-20(30-14-18)25(26,27)28/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31)
InChIKeyQYLBQFPRQVBPDZ-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.36
Rot. Bonds3

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

[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 71712055) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID71712055
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)n3)cc2)CC1
InChIInChI=1S/C25H27F3N6O/c1-24(2,3)34-12-10-33(11-13-34)23(35)17-6-4-16(5-7-17)19-15-31-22(29)21(32-19)18-8-9-20(30-14-18)25(26,27)28/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31)
InChIKeyQYLBQFPRQVBPDZ-UHFFFAOYSA-N
XLogP4.36
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.36
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-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone (CID 71712055) is [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone is CC(C)(C)N1CCN(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-tert-butylpiperazin-1-yl)methanone?
The InChIKey is QYLBQFPRQVBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-24(2,3)34-12-10-33(11-13-34)23(35)17-6-4-16(5-7-17)19-15-31-22(29)21(32-19)18-8-9-20(30-14-18)25(26,27)28/h4-9,14-15H,10-13H2,1-3H3,(H2,29,31).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 484.53 g/mol, XLogP of 4.36, 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-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 71712055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).