4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C30H33F3N6O3 — CID 148850747

About 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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 148850747) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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: 148850747
• Molecular Formula: C30H33F3N6O3
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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: CN1CCOC2(C1)CN(C(=O)c1ccc(Cc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc1)C2
• InChI: InChI=1S/C30H33F3N6O3/c1-36-15-16-42-29(18-36)19-38(20-29)28(41)23-6-4-21(5-7-23)17-25-34-27-24(3-2-12-39(27)35-25)22-9-13-37(14-10-22)26(40)8-11-30(31,32)33/h2-7,9,12H,8,10-11,13-20H2,1H3
• InChIKey: OXJWGKWJGCMGOU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 83.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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 148850747) is 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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 CN1CCOC2(C1)CN(C(=O)c1ccc(Cc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc1)C2.

What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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 OXJWGKWJGCMGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-36-15-16-42-29(18-36)19-38(20-29)28(41)23-6-4-21(5-7-23)17-25-34-27-24(3-2-12-39(27)35-25)22-9-13-37(14-10-22)26(40)8-11-30(31,32)33/h2-7,9,12H,8,10-11,13-20H2,1H3.

What are the key properties of 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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-5-oxa-2,8-diazaspiro[3.5]nonane-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 582.63 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[4-[2-[[4-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-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 148850747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).