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

C29H35F4N7O2 — CID 157048236

About 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157048236) has the molecular formula C29H35F4N7O2 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 157048236
• Molecular Formula: C29H35F4N7O2
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.28
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: CCN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)C)c4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C29H35F4N7O2/c1-5-38-11-10-22(20(30)16-38)35-21-7-6-8-23-19(21)13-24(40(23)17-29(31,32)33)26-36-25(42-37-26)14-34-27(41)18-9-12-39(15-18)28(2,3)4/h6-9,12-13,15,20,22,35H,5,10-11,14,16-17H2,1-4H3,(H,34,41)/t20-,22+/m0/s1
• InChIKey: SOTPMLQEWXLVRY-RBBKRZOGSA-N
• XLogP: 5.58
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.58
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-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157048236) is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CCN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccn(C(C)(C)C)c4)n2)n3CC(F)(F)F)[C@@H](F)C1.

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

The InChIKey is SOTPMLQEWXLVRY-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H35F4N7O2/c1-5-38-11-10-22(20(30)16-38)35-21-7-6-8-23-19(21)13-24(40(23)17-29(31,32)33)26-36-25(42-37-26)14-34-27(41)18-9-12-39(15-18)28(2,3)4/h6-9,12-13,15,20,22,35H,5,10-11,14,16-17H2,1-4H3,(H,34,41)/t20-,22+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-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-ethyl-3-fluoropiperidin-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 589.64 g/mol, XLogP of 5.58, 8 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-ethyl-3-fluoropiperidin-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 157048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).