2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C25H29F6N5O4S — CID 155828673

About 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828673) has the molecular formula C25H29F6N5O4S and a molecular weight of 609.59 g/mol. Its IUPAC name is 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828673
• Molecular Formula: C25H29F6N5O4S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC(c3nc4ccc(N5CCCC5)cn4n3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5S.2C2HF3O2/c1-16-4-6-19(27-16)15-24-12-8-17(9-13-24)21-22-20-7-5-18(14-26(20)23-21)25-10-2-3-11-25;2*3-2(4,5)1(6)7/h4-7,14,17H,2-3,8-13,15H2,1H3;2*(H,6,7)
• InChIKey: QPAKKOMEOLLAJP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828673) is 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC(c3nc4ccc(N5CCCC5)cn4n3)CC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QPAKKOMEOLLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S.2C2HF3O2/c1-16-4-6-19(27-16)15-24-12-8-17(9-13-24)21-22-20-7-5-18(14-26(20)23-21)25-10-2-3-11-25;2*3-2(4,5)1(6)7/h4-7,14,17H,2-3,8-13,15H2,1H3;2*(H,6,7).

What are the key properties of 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 609.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).