1-tert-butyl-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]imidazole-4-carboxamide

C27H32F4N8O2 — CID 157047378

About 1-tert-butyl-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]imidazole-4-carboxamide

1-tert-butyl-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]imidazole-4-carboxamide (PubChem CID 157047378) has the molecular formula C27H32F4N8O2 and a molecular weight of 576.60 g/mol. Its IUPAC name is 1-tert-butyl-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]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-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]imidazole-4-carboxamide
• PubChem CID: 157047378
• Molecular Formula: C27H32F4N8O2
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-tert-butyl-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]imidazole-4-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cn(C(C)(C)C)cn4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C27H32F4N8O2/c1-26(2,3)38-13-20(33-15-38)25(40)32-11-23-35-24(36-41-23)22-10-16-18(34-19-8-9-37(4)12-17(19)28)6-5-7-21(16)39(22)14-27(29,30)31/h5-7,10,13,15,17,19,34H,8-9,11-12,14H2,1-4H3,(H,32,40)/t17-,19+/m0/s1
• InChIKey: GENNUZQWCXYPML-PKOBYXMFSA-N
• XLogP: 4.59
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-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]imidazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-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]imidazole-4-carboxamide (CID 157047378) is 1-tert-butyl-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]imidazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-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]imidazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-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]imidazole-4-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cn(C(C)(C)C)cn4)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of 1-tert-butyl-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]imidazole-4-carboxamide?

The InChIKey is GENNUZQWCXYPML-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H32F4N8O2/c1-26(2,3)38-13-20(33-15-38)25(40)32-11-23-35-24(36-41-23)22-10-16-18(34-19-8-9-37(4)12-17(19)28)6-5-7-21(16)39(22)14-27(29,30)31/h5-7,10,13,15,17,19,34H,8-9,11-12,14H2,1-4H3,(H,32,40)/t17-,19+/m0/s1.

What are the key properties of 1-tert-butyl-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]imidazole-4-carboxamide?

1-tert-butyl-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]imidazole-4-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-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]imidazole-4-carboxamide is sourced from PubChem (CID 157047378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).