N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide

C25H26F3N7OS — CID 157047807

About N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 157047807) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 157047807
• Molecular Formula: C25H26F3N7OS
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)c4ccccn4)s2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C25H26F3N7OS/c1-34-11-8-16(9-12-34)31-18-6-4-7-20-17(18)13-21(35(20)15-25(26,27)28)24-33-32-22(37-24)14-30-23(36)19-5-2-3-10-29-19/h2-7,10,13,16,31H,8-9,11-12,14-15H2,1H3,(H,30,36)
• InChIKey: KUUYQYUDHWGUOO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide (CID 157047807) is N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide is CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)c4ccccn4)s2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide?

The InChIKey is KUUYQYUDHWGUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-34-11-8-16(9-12-34)31-18-6-4-7-20-17(18)13-21(35(20)15-25(26,27)28)24-33-32-22(37-24)14-30-23(36)19-5-2-3-10-29-19/h2-7,10,13,16,31H,8-9,11-12,14-15H2,1H3,(H,30,36).

What are the key properties of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide?

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 157047807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).