4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one

C25H25F3N4OS — CID 58382701

IUPAC4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4s3)c3c(N)nccn23)CC1
InChIInChI=1S/C25H25F3N4OS/c1-14(33)5-6-15-7-9-16(10-8-15)24-31-20(21-23(29)30-11-12-32(21)24)19-13-17-3-2-4-18(22(17)34-19)25(26,27)28/h2-4,11-13,15-16H,5-10H2,1H3,(H2,29,30)
InChIKeyHSFDCNMTVPKSGM-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.86
Rot. Bonds5

About 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one

4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one (PubChem CID 58382701) has the molecular formula C25H25F3N4OS and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one
PubChem CID58382701
Molecular FormulaC25H25F3N4OS
Molecular Weight486.56 g/mol
Exact Mass486.17
IUPAC Name4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4s3)c3c(N)nccn23)CC1
InChIInChI=1S/C25H25F3N4OS/c1-14(33)5-6-15-7-9-16(10-8-15)24-31-20(21-23(29)30-11-12-32(21)24)19-13-17-3-2-4-18(22(17)34-19)25(26,27)28/h2-4,11-13,15-16H,5-10H2,1H3,(H2,29,30)
InChIKeyHSFDCNMTVPKSGM-UHFFFAOYSA-N
XLogP6.86
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}acetamide
CID 25093453
3-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}propanamide
CID 25093455
(2R)-2-amino-3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}propanamide
CID 25093457
(2S)-2-amino-3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}propanamide
CID 25093458
1-(1-Benzothiophen-2-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 54587313
N-(2-Ethyl-6-methylphenyl)-2-(thiophen-3-YL)imidazo[1,2-A]pyrimidin-3-amine
CID 15990365
3-[3-(thien-2-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16009269
1-[5-[3-[3-(Butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 24892697
1-[4-[2-[(4-Fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 44171242
N-(2,6-Dimethylphenyl)-5-(thiophen-2-yl)imidazo[1,5-a]pyrazin-8-amine
CID 44422556
2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524866
1-[3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one
CID 56666813

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one?
The IUPAC name of 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one (CID 58382701) is 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one?
The canonical SMILES for 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one is CC(=O)CCC1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4s3)c3c(N)nccn23)CC1.
What is the InChIKey of 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one?
The InChIKey is HSFDCNMTVPKSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4OS/c1-14(33)5-6-15-7-9-16(10-8-15)24-31-20(21-23(29)30-11-12-32(21)24)19-13-17-3-2-4-18(22(17)34-19)25(26,27)28/h2-4,11-13,15-16H,5-10H2,1H3,(H2,29,30).
What are the key properties of 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one?
4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one has a molecular weight of 486.56 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-amino-1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]butan-2-one is sourced from PubChem (CID 58382701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).