N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C25H21F4N5O2 — CID 168817889

IUPACN-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3(C(F)(F)F)CC3)n3ccnc(N)c23)cc1
InChIInChI=1S/C25H21F4N5O2/c1-36-18-7-6-16(26)12-17(18)22(35)32-13-14-2-4-15(5-3-14)19-20-21(30)31-10-11-34(20)23(33-19)24(8-9-24)25(27,28)29/h2-7,10-12H,8-9,13H2,1H3,(H2,30,31)(H,32,35)
InChIKeyXSGLLYQYTLHVIX-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.65
Rot. Bonds6

About N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168817889) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168817889
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC NameN-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3(C(F)(F)F)CC3)n3ccnc(N)c23)cc1
InChIInChI=1S/C25H21F4N5O2/c1-36-18-7-6-16(26)12-17(18)22(35)32-13-14-2-4-15(5-3-14)19-20-21(30)31-10-11-34(20)23(33-19)24(8-9-24)25(27,28)29/h2-7,10-12H,8-9,13H2,1H3,(H2,30,31)(H,32,35)
InChIKeyXSGLLYQYTLHVIX-UHFFFAOYSA-N
XLogP4.65
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 164766062
N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide
CID 168817921
N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide
CID 167063690
N-[[4-[4-amino-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 175750648
6-chloro-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 164900727
N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727470
N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 158730398
N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727449
3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288177
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
3-amino-2-cyclopentyl-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288215
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194

Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168817889) is N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3(C(F)(F)F)CC3)n3ccnc(N)c23)cc1.
What is the InChIKey of N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is XSGLLYQYTLHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-36-18-7-6-16(26)12-17(18)22(35)32-13-14-2-4-15(5-3-14)19-20-21(30)31-10-11-34(20)23(33-19)24(8-9-24)25(27,28)29/h2-7,10-12H,8-9,13H2,1H3,(H2,30,31)(H,32,35).
What are the key properties of N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 499.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).