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

C33H34F3N7O2 — CID 148947299

About 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-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 148947299) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-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: 148947299
• Molecular Formula: C33H34F3N7O2
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.27
• IUPAC Name: 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• SMILES: O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Cc4ccc(C(=O)N5CCN(Cc6ccccn6)CC5)cc4)nc23)CC1
• InChI: InChI=1S/C33H34F3N7O2/c34-33(35,36)13-10-30(44)41-16-11-25(12-17-41)28-5-3-15-43-31(28)38-29(39-43)22-24-6-8-26(9-7-24)32(45)42-20-18-40(19-21-42)23-27-4-1-2-14-37-27/h1-9,11,14-15H,10,12-13,16-23H2
• InChIKey: PPEMQBRPNVDXDK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 86.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	4.63
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-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 148947299) is 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Cc4ccc(C(=O)N5CCN(Cc6ccccn6)CC5)cc4)nc23)CC1.

What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-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 PPEMQBRPNVDXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c34-33(35,36)13-10-30(44)41-16-11-25(12-17-41)28-5-3-15-43-31(28)38-29(39-43)22-24-6-8-26(9-7-24)32(45)42-20-18-40(19-21-42)23-27-4-1-2-14-37-27/h1-9,11,14-15H,10,12-13,16-23H2.

What are the key properties of 4,4,4-trifluoro-1-[4-[2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-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-[4-(pyridin-2-ylmethyl)piperazine-1-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 617.68 g/mol, XLogP of 4.63, 8 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-[4-(pyridin-2-ylmethyl)piperazine-1-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 148947299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).