2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C26H27F3N6O2 — CID 166079001

IUPAC2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C5CCNCC5)cn4c3=O)c2)COC1
InChIInChI=1S/C26H27F3N6O2/c1-33-16-31-32-23(33)11-25(14-37-15-25)19-3-2-4-20(10-19)34-13-22-21(26(27,28)29)9-18(12-35(22)24(34)36)17-5-7-30-8-6-17/h2-4,9-10,12-13,16-17,30H,5-8,11,14-15H2,1H3
InChIKeyYCFICYVZZKBQCA-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079001) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079001
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C5CCNCC5)cn4c3=O)c2)COC1
InChIInChI=1S/C26H27F3N6O2/c1-33-16-31-32-23(33)11-25(14-37-15-25)19-3-2-4-20(10-19)34-13-22-21(26(27,28)29)9-18(12-35(22)24(34)36)17-5-7-30-8-6-17/h2-4,9-10,12-13,16-17,30H,5-8,11,14-15H2,1H3
InChIKeyYCFICYVZZKBQCA-UHFFFAOYSA-N
XLogP3.22
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-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-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079001) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C5CCNCC5)cn4c3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is YCFICYVZZKBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-33-16-31-32-23(33)11-25(14-37-15-25)19-3-2-4-20(10-19)34-13-22-21(26(27,28)29)9-18(12-35(22)24(34)36)17-5-7-30-8-6-17/h2-4,9-10,12-13,16-17,30H,5-8,11,14-15H2,1H3.
What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 512.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-piperidin-4-yl-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).