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

C29H36F3N7O2 — CID 157048288

About 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157048288) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 157048288
• Molecular Formula: C29H36F3N7O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: C[C@H]1CN(C)CC[C@H]1Nc1cccc2c1cc(-c1noc(CNC(=O)c3ccn(C(C)(C)C)c3)n1)n2CC(F)(F)F
• InChI: InChI=1S/C29H36F3N7O2/c1-18-15-37(5)11-10-21(18)34-22-7-6-8-23-20(22)13-24(39(23)17-29(30,31)32)26-35-25(41-36-26)14-33-27(40)19-9-12-38(16-19)28(2,3)4/h6-9,12-13,16,18,21,34H,10-11,14-15,17H2,1-5H3,(H,33,40)/t18-,21+/m0/s1
• InChIKey: CUNOMVVOARMFJL-GHTZIAJQSA-N
• XLogP: 5.49
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.49
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-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157048288) is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is C[C@H]1CN(C)CC[C@H]1Nc1cccc2c1cc(-c1noc(CNC(=O)c3ccn(C(C)(C)C)c3)n1)n2CC(F)(F)F.

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

The InChIKey is CUNOMVVOARMFJL-GHTZIAJQSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-18-15-37(5)11-10-21(18)34-22-7-6-8-23-20(22)13-24(39(23)17-29(30,31)32)26-35-25(41-36-26)14-33-27(40)19-9-12-38(16-19)28(2,3)4/h6-9,12-13,16,18,21,34H,10-11,14-15,17H2,1-5H3,(H,33,40)/t18-,21+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-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-[[(3S,4R)-1,3-dimethylpiperidin-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 571.65 g/mol, XLogP of 5.49, 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-[[(3S,4R)-1,3-dimethylpiperidin-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 157048288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).