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

C30H28F3N5O2 — CID 58382657

IUPAC3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESNc1nccn2c(C3CCC(CCC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C30H28F3N5O2/c31-30(32,33)40-22-6-3-5-21(16-22)25(39)13-10-18-8-11-19(12-9-18)29-37-26(27-28(34)35-14-15-38(27)29)24-17-20-4-1-2-7-23(20)36-24/h1-7,14-19,36H,8-13H2,(H2,34,35)
InChIKeyNWFWJCYAHYWGIR-UHFFFAOYSA-N
MW547.58 g/mol
LogP7.30
Rot. Bonds7

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

3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 58382657) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID58382657
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC Name3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESNc1nccn2c(C3CCC(CCC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C30H28F3N5O2/c31-30(32,33)40-22-6-3-5-21(16-22)25(39)13-10-18-8-11-19(12-9-18)29-37-26(27-28(34)35-14-15-38(27)29)24-17-20-4-1-2-7-23(20)36-24/h1-7,14-19,36H,8-13H2,(H2,34,35)
InChIKeyNWFWJCYAHYWGIR-UHFFFAOYSA-N
XLogP7.30
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
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-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
1-(3-{[2-(4-Amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)ethanone
CID 11772907
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
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
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-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-(trifluoromethyl)-1H-1,3-benzodiazole
CID 24776348
(7-Benzyloxy-1H-indol-3-yl)-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10695777
3-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11068509
trans-4-(8-Amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)cyclohexanecarboxamide
CID 11385175
US9718828, Example, 477
CID 71235493
3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73330893

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one (CID 58382657) is 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one is Nc1nccn2c(C3CCC(CCC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is NWFWJCYAHYWGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c31-30(32,33)40-22-6-3-5-21(16-22)25(39)13-10-18-8-11-19(12-9-18)29-37-26(27-28(34)35-14-15-38(27)29)24-17-20-4-1-2-7-23(20)36-24/h1-7,14-19,36H,8-13H2,(H2,34,35).
What are the key properties of 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one?
3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 547.58 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 58382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).