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

C27H30F4N6O3 — CID 157048206

About 1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-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,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157048206) has the molecular formula C27H30F4N6O3 and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-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,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 157048206
• Molecular Formula: C27H30F4N6O3
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.23
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: CC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@H]5CCOC[C@H]5F)cccc4n3CC(F)(F)F)no2)c1
• InChI: InChI=1S/C27H30F4N6O3/c1-26(2,3)36-9-7-16(13-36)25(38)32-12-23-34-24(35-40-23)22-11-17-19(33-20-8-10-39-14-18(20)28)5-4-6-21(17)37(22)15-27(29,30)31/h4-7,9,11,13,18,20,33H,8,10,12,14-15H2,1-3H3,(H,32,38)/t18-,20+/m1/s1
• InChIKey: PDXPRQHJGBJYKU-QUCCMNQESA-N
• XLogP: 5.28
• TPSA: 99.14 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	562.57
LogP ≤ 5	5.28
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,4S)-3-fluorooxan-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,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157048206) is 1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-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,4S)-3-fluorooxan-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,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@H]5CCOC[C@H]5F)cccc4n3CC(F)(F)F)no2)c1.

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

The InChIKey is PDXPRQHJGBJYKU-QUCCMNQESA-N. The full InChI is InChI=1S/C27H30F4N6O3/c1-26(2,3)36-9-7-16(13-36)25(38)32-12-23-34-24(35-40-23)22-11-17-19(33-20-8-10-39-14-18(20)28)5-4-6-21(17)37(22)15-27(29,30)31/h4-7,9,11,13,18,20,33H,8,10,12,14-15H2,1-3H3,(H,32,38)/t18-,20+/m1/s1.

What are the key properties of 1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-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,4S)-3-fluorooxan-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 562.57 g/mol, XLogP of 5.28, 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,4S)-3-fluorooxan-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 157048206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).