3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)

C21H22F6N6O4 — CID 171687033

IUPAC3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(CCN3CCN(c4cnccn4)CC3)[nH]nc2c1
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-2-4-15-14(3-1)16(21-20-15)5-8-22-9-11-23(12-10-22)17-13-18-6-7-19-17;2*3-2(4,5)1(6)7/h1-4,6-7,13H,5,8-12H2,(H,20,21);2*(H,6,7)
InChIKeyYWFAGVVHRSGVDF-UHFFFAOYSA-N
MW536.43 g/mol
LogP2.98
Rot. Bonds4

About 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)

3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171687033) has the molecular formula C21H22F6N6O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171687033
Molecular FormulaC21H22F6N6O4
Molecular Weight536.43 g/mol
Exact Mass536.16
IUPAC Name3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(CCN3CCN(c4cnccn4)CC3)[nH]nc2c1
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-2-4-15-14(3-1)16(21-20-15)5-8-22-9-11-23(12-10-22)17-13-18-6-7-19-17;2*3-2(4,5)1(6)7/h1-4,6-7,13H,5,8-12H2,(H,20,21);2*(H,6,7)
InChIKeyYWFAGVVHRSGVDF-UHFFFAOYSA-N
XLogP2.98
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154886466
2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171321346
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
CID 174472366
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
CID 70713672
N-(2-fluorophenyl)-3-(4-pyrazin-2-ylpiperazin-1-yl)propanamide
CID 33413945
N-methyl-N-phenyl-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167870
3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 167791890
3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid
CID 84663068
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 146124118
4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid
CID 71154776

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid) (CID 171687033) is 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(CCN3CCN(c4cnccn4)CC3)[nH]nc2c1.
What is the InChIKey of 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YWFAGVVHRSGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.2C2HF3O2/c1-2-4-15-14(3-1)16(21-20-15)5-8-22-9-11-23(12-10-22)17-13-18-6-7-19-17;2*3-2(4,5)1(6)7/h1-4,6-7,13H,5,8-12H2,(H,20,21);2*(H,6,7).
What are the key properties of 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)?
3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171687033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).