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

C23H25F5N6OS — CID 157047195

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

2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 157047195) has the molecular formula C23H25F5N6OS and a molecular weight of 528.55 g/mol. Its IUPAC name is 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 157047195
• Molecular Formula: C23H25F5N6OS
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)C4CC4(F)F)s2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C23H25F5N6OS/c1-33-7-5-13(6-8-33)30-16-3-2-4-17-14(16)9-18(34(17)12-23(26,27)28)21-32-31-19(36-21)11-29-20(35)15-10-22(15,24)25/h2-4,9,13,15,30H,5-8,10-12H2,1H3,(H,29,35)
• InChIKey: HMZWMLLIAMHXCC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide (CID 157047195) is 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide is CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)C4CC4(F)F)s2)n3CC(F)(F)F)CC1.

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

The InChIKey is HMZWMLLIAMHXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6OS/c1-33-7-5-13(6-8-33)30-16-3-2-4-17-14(16)9-18(34(17)12-23(26,27)28)21-32-31-19(36-21)11-29-20(35)15-10-22(15,24)25/h2-4,9,13,15,30H,5-8,10-12H2,1H3,(H,29,35).

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

2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 157047195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).