2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C28H29F6N7O — CID 171510465

IUPAC2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5(C(F)c6nncn6C)CC(F)(F)C5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C28H29F6N7O/c1-37-6-8-39(9-7-37)12-18-10-21(28(32,33)34)22-14-40(25(42)41(22)13-18)20-5-3-4-19(11-20)26(15-27(30,31)16-26)23(29)24-36-35-17-38(24)2/h3-5,10-11,13-14,17,23H,6-9,12,15-16H2,1-2H3
InChIKeyVFNFLVXEKUUJQF-UHFFFAOYSA-N
MW593.58 g/mol
LogP4.36
Rot. Bonds6

About 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171510465) has the molecular formula C28H29F6N7O and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171510465
Molecular FormulaC28H29F6N7O
Molecular Weight593.58 g/mol
Exact Mass593.23
IUPAC Name2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5(C(F)c6nncn6C)CC(F)(F)C5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C28H29F6N7O/c1-37-6-8-39(9-7-37)12-18-10-21(28(32,33)34)22-14-40(25(42)41(22)13-18)20-5-3-4-19(11-20)26(15-27(30,31)16-26)23(29)24-36-35-17-38(24)2/h3-5,10-11,13-14,17,23H,6-9,12,15-16H2,1-2H3
InChIKeyVFNFLVXEKUUJQF-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Related Compounds

2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[[2-methyl-1-(1-methylpyrrolidin-3-yl)propyl]amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 174319820
2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510502
2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[(2S)-2-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510462
6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510526
6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079866
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080412
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079998
2-[3-[(R)-(3,3-difluorocyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078980
2-[3-[(R)-azetidin-1-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079290
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(2-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079153
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080087
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753061

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171510465) is 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CN1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5(C(F)c6nncn6C)CC(F)(F)C5)c4)c(=O)n3c2)CC1.
What is the InChIKey of 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is VFNFLVXEKUUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N7O/c1-37-6-8-39(9-7-37)12-18-10-21(28(32,33)34)22-14-40(25(42)41(22)13-18)20-5-3-4-19(11-20)26(15-27(30,31)16-26)23(29)24-36-35-17-38(24)2/h3-5,10-11,13-14,17,23H,6-9,12,15-16H2,1-2H3.
What are the key properties of 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 593.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171510465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).