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

C28H24F3N7O3 — CID 146177013

IUPAC4-[8-amino-3-(8-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H24F3N7O3/c1-2-21(39)38-19-7-9-27(38,15-41-14-19)26-36-22(23-24(32)34-11-12-37(23)26)16-3-5-17(6-4-16)25(40)35-20-13-18(8-10-33-20)28(29,30)31/h2-6,8,10-13,19H,1,7,9,14-15H2,(H2,32,34)(H,33,35,40)
InChIKeyPQBRKEYWCVLXTN-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.05
Rot. Bonds5

About 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-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 146177013) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146177013
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name4-[8-amino-3-(8-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H24F3N7O3/c1-2-21(39)38-19-7-9-27(38,15-41-14-19)26-36-22(23-24(32)34-11-12-37(23)26)16-3-5-17(6-4-16)25(40)35-20-13-18(8-10-33-20)28(29,30)31/h2-6,8,10-13,19H,1,7,9,14-15H2,(H2,32,34)(H,33,35,40)
InChIKeyPQBRKEYWCVLXTN-UHFFFAOYSA-N
XLogP4.05
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146177013) is 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=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-prop-2-enoyl-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 PQBRKEYWCVLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-2-21(39)38-19-7-9-27(38,15-41-14-19)26-36-22(23-24(32)34-11-12-37(23)26)16-3-5-17(6-4-16)25(40)35-20-13-18(8-10-33-20)28(29,30)31/h2-6,8,10-13,19H,1,7,9,14-15H2,(H2,32,34)(H,33,35,40).
What are the key properties of 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-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 563.54 g/mol, XLogP of 4.05, 5 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-prop-2-enoyl-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 146177013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).