1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

C30H25F3N6O3 — CID 158417387

IUPAC1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36)
InChIKeyXDUBIMKDEXWKKO-UHFFFAOYSA-N
MW574.56 g/mol
LogP4.06
Rot. Bonds5

About 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (PubChem CID 158417387) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
PubChem CID158417387
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36)
InChIKeyXDUBIMKDEXWKKO-UHFFFAOYSA-N
XLogP4.06
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
US9718828, Example, 575
CID 71226944
US9718828, Example, 416
CID 71227158

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The IUPAC name of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (CID 158417387) is 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The canonical SMILES for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The InChIKey is XDUBIMKDEXWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36).
What are the key properties of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one has a molecular weight of 574.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is sourced from PubChem (CID 158417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).