N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide

C27H30F4N6O3S — CID 157047854

About N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide (PubChem CID 157047854) has the molecular formula C27H30F4N6O3S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide
• PubChem CID: 157047854
• Molecular Formula: C27H30F4N6O3S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.20
• IUPAC Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccsc4C(C)(C)O)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C27H30F4N6O3S/c1-26(2,39)23-15(8-10-41-23)25(38)32-12-22-34-24(35-40-22)21-11-16-18(33-19-7-9-36(3)13-17(19)28)5-4-6-20(16)37(21)14-27(29,30)31/h4-6,8,10-11,17,19,33,39H,7,9,12-14H2,1-3H3,(H,32,38)/t17-,19+/m0/s1
• InChIKey: GFPNKAFIIHAOHT-PKOBYXMFSA-N
• XLogP: 4.93
• TPSA: 108.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide?

The IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide (CID 157047854) is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide.

What is the SMILES notation for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide?

The canonical SMILES for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccsc4C(C)(C)O)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide?

The InChIKey is GFPNKAFIIHAOHT-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H30F4N6O3S/c1-26(2,39)23-15(8-10-41-23)25(38)32-12-22-34-24(35-40-22)21-11-16-18(33-19-7-9-36(3)13-17(19)28)5-4-6-20(16)37(21)14-27(29,30)31/h4-6,8,10-11,17,19,33,39H,7,9,12-14H2,1-3H3,(H,32,38)/t17-,19+/m0/s1.

What are the key properties of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide?

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-(2-hydroxypropan-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 157047854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).