4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H27F3N8O2 — CID 146530530

IUPAC4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C#N)C(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H27F3N8O2/c1-17(15-34)25(42)40-29-9-7-28(16-29,8-10-29)27-39-22(23-24(35)37-12-13-41(23)27)18-2-4-19(5-3-18)26(43)38-21-14-20(6-11-36-21)30(31,32)33/h2-6,11-14,17H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43)
InChIKeyBSSLOYQJBJFBRU-UHFFFAOYSA-N
MW588.59 g/mol
LogP4.87
Rot. Bonds6

About 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530530) has the molecular formula C30H27F3N8O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530530
Molecular FormulaC30H27F3N8O2
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C#N)C(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H27F3N8O2/c1-17(15-34)25(42)40-29-9-7-28(16-29,8-10-29)27-39-22(23-24(35)37-12-13-41(23)27)18-2-4-19(5-3-18)26(43)38-21-14-20(6-11-36-21)30(31,32)33/h2-6,11-14,17H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43)
InChIKeyBSSLOYQJBJFBRU-UHFFFAOYSA-N
XLogP4.87
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530530) is 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(C#N)C(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2.
What is the InChIKey of 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BSSLOYQJBJFBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O2/c1-17(15-34)25(42)40-29-9-7-28(16-29,8-10-29)27-39-22(23-24(35)37-12-13-41(23)27)18-2-4-19(5-3-18)26(43)38-21-14-20(6-11-36-21)30(31,32)33/h2-6,11-14,17H,7-10,16H2,1H3,(H2,35,37)(H,40,42)(H,36,38,43).
What are the key properties of 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 588.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-(2-cyanopropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).