6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C34H44F4N6O — CID 167186190

IUPAC6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC(F)CC5)cn4c3=O)c2)(C2N(C)CN3CCCCCCN23)C1
InChIInChI=1S/C34H44F4N6O/c1-24-18-33(19-24,31-39(2)23-41-12-5-3-4-6-13-44(31)41)26-8-7-9-28(17-26)42-22-30-29(34(36,37)38)16-25(21-43(30)32(42)45)20-40-14-10-27(35)11-15-40/h7-9,16-17,21-22,24,27,31H,3-6,10-15,18-20,23H2,1-2H3
InChIKeyQOPPDTPBWQKDLT-UHFFFAOYSA-N
MW628.76 g/mol
LogP6.03
Rot. Bonds5

About 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186190) has the molecular formula C34H44F4N6O and a molecular weight of 628.76 g/mol. Its IUPAC name is 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186190
Molecular FormulaC34H44F4N6O
Molecular Weight628.76 g/mol
Exact Mass628.35
IUPAC Name6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC(F)CC5)cn4c3=O)c2)(C2N(C)CN3CCCCCCN23)C1
InChIInChI=1S/C34H44F4N6O/c1-24-18-33(19-24,31-39(2)23-41-12-5-3-4-6-13-44(31)41)26-8-7-9-28(17-26)42-22-30-29(34(36,37)38)16-25(21-43(30)32(42)45)20-40-14-10-27(35)11-15-40/h7-9,16-17,21-22,24,27,31H,3-6,10-15,18-20,23H2,1-2H3
InChIKeyQOPPDTPBWQKDLT-UHFFFAOYSA-N
XLogP6.03
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]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-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186190) is 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC(F)CC5)cn4c3=O)c2)(C2N(C)CN3CCCCCCN23)C1.
What is the InChIKey of 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is QOPPDTPBWQKDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F4N6O/c1-24-18-33(19-24,31-39(2)23-41-12-5-3-4-6-13-44(31)41)26-8-7-9-28(17-26)42-22-30-29(34(36,37)38)16-25(21-43(30)32(42)45)20-40-14-10-27(35)11-15-40/h7-9,16-17,21-22,24,27,31H,3-6,10-15,18-20,23H2,1-2H3.
What are the key properties of 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 628.76 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[3-methyl-1-(2-methyl-1,3,5,6,7,8,9,10-octahydro-[1,2,4]triazolo[1,2-a]diazocin-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).