6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C30H34F3N5O2 — CID 166079227

IUPAC6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1C=NN=C1CCC1OCC1c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCC4)cn3c2=O)c1
InChIInChI=1S/C30H34F3N5O2/c1-20-15-34-35-26(20)9-10-28-24(19-40-28)22-7-6-8-23(14-22)37-18-27-25(30(31,32)33)13-21(17-38(27)29(37)39)16-36-11-4-2-3-5-12-36/h6-8,13-15,17-18,20,24,28H,2-5,9-12,16,19H2,1H3/t20-,24?,28?/m1/s1
InChIKeyVKLAOSBXUCOSFG-ZBYNABTRSA-N
MW553.63 g/mol
LogP5.82
Rot. Bonds7

About 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079227) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079227
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1C=NN=C1CCC1OCC1c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCC4)cn3c2=O)c1
InChIInChI=1S/C30H34F3N5O2/c1-20-15-34-35-26(20)9-10-28-24(19-40-28)22-7-6-8-23(14-22)37-18-27-25(30(31,32)33)13-21(17-38(27)29(37)39)16-36-11-4-2-3-5-12-36/h6-8,13-15,17-18,20,24,28H,2-5,9-12,16,19H2,1H3/t20-,24?,28?/m1/s1
InChIKeyVKLAOSBXUCOSFG-ZBYNABTRSA-N
XLogP5.82
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079227) is 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H]1C=NN=C1CCC1OCC1c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCC4)cn3c2=O)c1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is VKLAOSBXUCOSFG-ZBYNABTRSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-20-15-34-35-26(20)9-10-28-24(19-40-28)22-7-6-8-23(14-22)37-18-27-25(30(31,32)33)13-21(17-38(27)29(37)39)16-36-11-4-2-3-5-12-36/h6-8,13-15,17-18,20,24,28H,2-5,9-12,16,19H2,1H3/t20-,24?,28?/m1/s1.
What are the key properties of 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 553.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-[3-[2-[2-[(4R)-4-methyl-4H-pyrazol-3-yl]ethyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).