1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C28H25F3N6O2 — CID 58382699

IUPAC1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESNc1nccn2c(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C28H25F3N6O2/c29-28(30,31)39-20-7-5-17(6-8-20)15-23(38)36-12-9-18(10-13-36)27-35-24(25-26(32)33-11-14-37(25)27)22-16-19-3-1-2-4-21(19)34-22/h1-8,11,14,16,18,34H,9-10,12-13,15H2,(H2,32,33)
InChIKeySYARHUHRIODGJI-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58382699) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID58382699
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Name1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESNc1nccn2c(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C28H25F3N6O2/c29-28(30,31)39-20-7-5-17(6-8-20)15-23(38)36-12-9-18(10-13-36)27-35-24(25-26(32)33-11-14-37(25)27)22-16-19-3-1-2-4-21(19)34-22/h1-8,11,14,16,18,34H,9-10,12-13,15H2,(H2,32,33)
InChIKeySYARHUHRIODGJI-UHFFFAOYSA-N
XLogP5.31
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 155309155
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CID 76902376
2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155528377
7-(4-methoxyphenyl)-2-[4-(piperidin-1-ylcarbonyl)phenyl]-3H-imidazo[4,5-b]pyridine
CID 16122967
4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4-(trifluoromethoxy)-benzyl)-piperidine-4-carboxamide
CID 45141816
13-(3-Imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
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2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53320947
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CID 73330893
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 58382699) is 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Nc1nccn2c(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is SYARHUHRIODGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c29-28(30,31)39-20-7-5-17(6-8-20)15-23(38)36-12-9-18(10-13-36)27-35-24(25-26(32)33-11-14-37(25)27)22-16-19-3-1-2-4-21(19)34-22/h1-8,11,14,16,18,34H,9-10,12-13,15H2,(H2,32,33).
What are the key properties of 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 534.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58382699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).