4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C33H39F3N6O2 — CID 147815054

About 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 147815054) has the molecular formula C33H39F3N6O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• PubChem CID: 147815054
• Molecular Formula: C33H39F3N6O2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.31
• IUPAC Name: 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• SMILES: CN1CCCC2(CCCN(C(=O)c3ccc(Cc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)C2)C1
• InChI: InChI=1S/C33H39F3N6O2/c1-39-16-3-13-32(22-39)14-4-17-41(23-32)31(44)26-8-6-24(7-9-26)21-28-37-30-27(5-2-18-42(30)38-28)25-11-19-40(20-12-25)29(43)10-15-33(34,35)36/h2,5-9,11,18H,3-4,10,12-17,19-23H2,1H3
• InChIKey: HODCCROGJRJFNN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 147815054) is 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CN1CCCC2(CCCN(C(=O)c3ccc(Cc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)C2)C1.

What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The InChIKey is HODCCROGJRJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O2/c1-39-16-3-13-32(22-39)14-4-17-41(23-32)31(44)26-8-6-24(7-9-26)21-28-37-30-27(5-2-18-42(30)38-28)25-11-19-40(20-12-25)29(43)10-15-33(34,35)36/h2,5-9,11,18H,3-4,10,12-17,19-23H2,1H3.

What are the key properties of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 608.71 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 147815054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).