1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

C28H34F3N7O2 — CID 157048410

About 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157048410) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 157048410
• Molecular Formula: C28H34F3N7O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.27
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)C)c4)n2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3N7O2/c1-27(2,3)37-13-8-18(16-37)26(39)32-15-24-34-25(35-40-24)23-14-20-21(33-19-9-11-36(4)12-10-19)6-5-7-22(20)38(23)17-28(29,30)31/h5-8,13-14,16,19,33H,9-12,15,17H2,1-4H3,(H,32,39)
• InChIKey: ZEVCXOMUDBVYFT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157048410) is 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CN1CCC(Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)C)c4)n2)n3CC(F)(F)F)CC1.

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

The InChIKey is ZEVCXOMUDBVYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-27(2,3)37-13-8-18(16-37)26(39)32-15-24-34-25(35-40-24)23-14-20-21(33-19-9-11-36(4)12-10-19)6-5-7-22(20)38(23)17-28(29,30)31/h5-8,13-14,16,19,33H,9-12,15,17H2,1-4H3,(H,32,39).

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

1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157048410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).