4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H24F3N7O3 — CID 146177041

IUPAC4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C29H24F3N7O3/c1-2-3-22(40)39-20-8-10-28(39,16-42-15-20)27-37-23(24-25(33)35-12-13-38(24)27)17-4-6-18(7-5-17)26(41)36-21-14-19(9-11-34-21)29(30,31)32/h4-7,9,11-14,20H,8,10,15-16H2,1H3,(H2,33,35)(H,34,36,41)
InChIKeyCVKXNVYCAMGFOB-UHFFFAOYSA-N
MW575.55 g/mol
LogP3.88
Rot. Bonds4

About 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146177041) has the molecular formula C29H24F3N7O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146177041
Molecular FormulaC29H24F3N7O3
Molecular Weight575.55 g/mol
Exact Mass575.19
IUPAC Name4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C29H24F3N7O3/c1-2-3-22(40)39-20-8-10-28(39,16-42-15-20)27-37-23(24-25(33)35-12-13-38(24)27)17-4-6-18(7-5-17)26(41)36-21-14-19(9-11-34-21)29(30,31)32/h4-7,9,11-14,20H,8,10,15-16H2,1H3,(H2,33,35)(H,34,36,41)
InChIKeyCVKXNVYCAMGFOB-UHFFFAOYSA-N
XLogP3.88
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146177041) is 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is CVKXNVYCAMGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O3/c1-2-3-22(40)39-20-8-10-28(39,16-42-15-20)27-37-23(24-25(33)35-12-13-38(24)27)17-4-6-18(7-5-17)26(41)36-21-14-19(9-11-34-21)29(30,31)32/h4-7,9,11-14,20H,8,10,15-16H2,1H3,(H2,33,35)(H,34,36,41).
What are the key properties of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 575.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146177041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).