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

C27H28F4N6O3 — CID 171510502

IUPAC2-[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
SMILESCn1cnnc1[C@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC(C)(CO)C5)cn4c3=O)c2)COC1
InChIInChI=1S/C27H28F4N6O3/c1-25(13-38)11-35(12-25)8-17-6-20(27(29,30)31)21-10-36(24(39)37(21)9-17)19-5-3-4-18(7-19)26(14-40-15-26)22(28)23-33-32-16-34(23)2/h3-7,9-10,16,22,38H,8,11-15H2,1-2H3/t22-/m0/s1
InChIKeyJRJHKHTZLCDUHQ-QFIPXVFZSA-N
MW560.55 g/mol
LogP3.03
Rot. Bonds7

About 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

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 (PubChem CID 171510502) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171510502
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC Name2-[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
SMILESCn1cnnc1[C@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC(C)(CO)C5)cn4c3=O)c2)COC1
InChIInChI=1S/C27H28F4N6O3/c1-25(13-38)11-35(12-25)8-17-6-20(27(29,30)31)21-10-36(24(39)37(21)9-17)19-5-3-4-18(7-19)26(14-40-15-26)22(28)23-33-32-16-34(23)2/h3-7,9-10,16,22,38H,8,11-15H2,1-2H3/t22-/m0/s1
InChIKeyJRJHKHTZLCDUHQ-QFIPXVFZSA-N
XLogP3.03
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1[C@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC(C)(CO)C5)cn4c3=O)c2)COC1.
What is the InChIKey of 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?
The InChIKey is JRJHKHTZLCDUHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-25(13-38)11-35(12-25)8-17-6-20(27(29,30)31)21-10-36(24(39)37(21)9-17)19-5-3-4-18(7-19)26(14-40-15-26)22(28)23-33-32-16-34(23)2/h3-7,9-10,16,22,38H,8,11-15H2,1-2H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171510502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).