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

C30H30F3N7O3 — CID 146530157

IUPAC4-[8-amino-3-[4-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H30F3N7O3/c1-43-15-7-22(41)39-29-10-8-28(17-29,9-11-29)27-38-23(24-25(34)36-13-14-40(24)27)18-2-4-19(5-3-18)26(42)37-21-16-20(6-12-35-21)30(31,32)33/h2-6,12-14,16H,7-11,15,17H2,1H3,(H2,34,36)(H,39,41)(H,35,37,42)
InChIKeyPPXFSFAQHLKELK-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.75
Rot. Bonds8

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

4-[8-amino-3-[4-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530157) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(3-methoxypropanoylamino)-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-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146530157
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name4-[8-amino-3-[4-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C30H30F3N7O3/c1-43-15-7-22(41)39-29-10-8-28(17-29,9-11-29)27-38-23(24-25(34)36-13-14-40(24)27)18-2-4-19(5-3-18)26(42)37-21-16-20(6-12-35-21)30(31,32)33/h2-6,12-14,16H,7-11,15,17H2,1H3,(H2,34,36)(H,39,41)(H,35,37,42)
InChIKeyPPXFSFAQHLKELK-UHFFFAOYSA-N
XLogP4.75
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[4-(3-methoxypropanoylamino)-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-(3-methoxypropanoylamino)-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-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530157) is 4-[8-amino-3-[4-(3-methoxypropanoylamino)-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-(3-methoxypropanoylamino)-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-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=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-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PPXFSFAQHLKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-43-15-7-22(41)39-29-10-8-28(17-29,9-11-29)27-38-23(24-25(34)36-13-14-40(24)27)18-2-4-19(5-3-18)26(42)37-21-16-20(6-12-35-21)30(31,32)33/h2-6,12-14,16H,7-11,15,17H2,1H3,(H2,34,36)(H,39,41)(H,35,37,42).
What are the key properties of 4-[8-amino-3-[4-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.61 g/mol, XLogP of 4.75, 8 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-(3-methoxypropanoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).