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

C29H25F3N8O2 — CID 146530158

IUPAC4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CCC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)19-6-12-35-20(15-19)37-25(42)18-3-1-17(2-4-18)22-23-24(34)36-13-14-40(23)26(38-22)27-7-9-28(16-27,10-8-27)39-21(41)5-11-33/h1-4,6,12-15H,5,7-10,16H2,(H2,34,36)(H,39,41)(H,35,37,42)
InChIKeyJVHJOGDWCCJDRS-UHFFFAOYSA-N
MW574.57 g/mol
LogP4.63
Rot. Bonds6

About 4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530158) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530158
Molecular FormulaC29H25F3N8O2
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CCC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)19-6-12-35-20(15-19)37-25(42)18-3-1-17(2-4-18)22-23-24(34)36-13-14-40(23)26(38-22)27-7-9-28(16-27,10-8-27)39-21(41)5-11-33/h1-4,6,12-15H,5,7-10,16H2,(H2,34,36)(H,39,41)(H,35,37,42)
InChIKeyJVHJOGDWCCJDRS-UHFFFAOYSA-N
XLogP4.63
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-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-cyanoacetyl)amino]-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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530158) is 4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-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-cyanoacetyl)amino]-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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#CCC(=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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JVHJOGDWCCJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O2/c30-29(31,32)19-6-12-35-20(15-19)37-25(42)18-3-1-17(2-4-18)22-23-24(34)36-13-14-40(23)26(38-22)27-7-9-28(16-27,10-8-27)39-21(41)5-11-33/h1-4,6,12-15H,5,7-10,16H2,(H2,34,36)(H,39,41)(H,35,37,42).
What are the key properties of 4-[8-amino-3-[4-[(2-cyanoacetyl)amino]-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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 574.57 g/mol, XLogP of 4.63, 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-cyanoacetyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).