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]-1-methylindazol-4-amine

C27H28F4N8O — CID 157047893

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]-1-methylindazol-4-amine

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]-1-methylindazol-4-amine (PubChem CID 157047893) has the molecular formula C27H28F4N8O and a molecular weight of 556.57 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]-1-methylindazol-4-amine.

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]-1-methylindazol-4-amine
• PubChem CID: 157047893
• Molecular Formula: C27H28F4N8O
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.23
• 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]-1-methylindazol-4-amine
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNc4cccc5c4cnn5C)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C27H28F4N8O/c1-37-10-9-21(18(28)14-37)34-20-6-4-8-23-16(20)11-24(39(23)15-27(29,30)31)26-35-25(40-36-26)13-32-19-5-3-7-22-17(19)12-33-38(22)2/h3-8,11-12,18,21,32,34H,9-10,13-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: TXFFTWXMCABVAM-GHTZIAJQSA-N
• XLogP: 5.21
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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]-1-methylindazol-4-amine?

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]-1-methylindazol-4-amine (CID 157047893) 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]-1-methylindazol-4-amine.

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]-1-methylindazol-4-amine?

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]-1-methylindazol-4-amine is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNc4cccc5c4cnn5C)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]-1-methylindazol-4-amine?

The InChIKey is TXFFTWXMCABVAM-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H28F4N8O/c1-37-10-9-21(18(28)14-37)34-20-6-4-8-23-16(20)11-24(39(23)15-27(29,30)31)26-35-25(40-36-26)13-32-19-5-3-7-22-17(19)12-33-38(22)2/h3-8,11-12,18,21,32,34H,9-10,13-15H2,1-2H3/t18-,21+/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]-1-methylindazol-4-amine?

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]-1-methylindazol-4-amine has a molecular weight of 556.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 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]-1-methylindazol-4-amine is sourced from PubChem (CID 157047893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).