2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C26H34F6N6O — CID 171753513

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CNNC1[C@@H](C1CCC1)C1CC(F)CC(n2cc3c(C(F)(F)F)cc(CN4CC(F)(F)C4)cn3c2=O)C1
InChIInChI=1S/C26H34F6N6O/c1-35-14-33-34-23(35)22(16-3-2-4-16)17-6-18(27)8-19(7-17)37-11-21-20(26(30,31)32)5-15(10-38(21)24(37)39)9-36-12-25(28,29)13-36/h5,10-11,16-19,22-23,33-34H,2-4,6-9,12-14H2,1H3/t17?,18?,19?,22-,23?/m0/s1
InChIKeyZGYLQKQDJGSOSF-ZKTHROLGSA-N
MW560.59 g/mol
LogP3.99
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753513) has the molecular formula C26H34F6N6O and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753513
Molecular FormulaC26H34F6N6O
Molecular Weight560.59 g/mol
Exact Mass560.27
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CNNC1[C@@H](C1CCC1)C1CC(F)CC(n2cc3c(C(F)(F)F)cc(CN4CC(F)(F)C4)cn3c2=O)C1
InChIInChI=1S/C26H34F6N6O/c1-35-14-33-34-23(35)22(16-3-2-4-16)17-6-18(27)8-19(7-17)37-11-21-20(26(30,31)32)5-15(10-38(21)24(37)39)9-36-12-25(28,29)13-36/h5,10-11,16-19,22-23,33-34H,2-4,6-9,12-14H2,1H3/t17?,18?,19?,22-,23?/m0/s1
InChIKeyZGYLQKQDJGSOSF-ZKTHROLGSA-N
XLogP3.99
TPSA56.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753513) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CN1CNNC1[C@@H](C1CCC1)C1CC(F)CC(n2cc3c(C(F)(F)F)cc(CN4CC(F)(F)C4)cn3c2=O)C1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is ZGYLQKQDJGSOSF-ZKTHROLGSA-N. The full InChI is InChI=1S/C26H34F6N6O/c1-35-14-33-34-23(35)22(16-3-2-4-16)17-6-18(27)8-19(7-17)37-11-21-20(26(30,31)32)5-15(10-38(21)24(37)39)9-36-12-25(28,29)13-36/h5,10-11,16-19,22-23,33-34H,2-4,6-9,12-14H2,1H3/t17?,18?,19?,22-,23?/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 560.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).