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

C31H39F4N7O3 — CID 175842489

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

N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide (PubChem CID 175842489) has the molecular formula C31H39F4N7O3 and a molecular weight of 633.69 g/mol. Its IUPAC name is N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide
• PubChem CID: 175842489
• Molecular Formula: C31H39F4N7O3
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.31
• IUPAC Name: N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide
• SMILES: COC[C@@H](C)n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@H]5CCN(C(C)(C)C)C[C@H]5F)cccc4n3CC(F)(F)F)no2)c1
• InChI: InChI=1S/C31H39F4N7O3/c1-19(17-44-5)40-11-9-20(15-40)29(43)36-14-27-38-28(39-45-27)26-13-21-23(7-6-8-25(21)42(26)18-31(33,34)35)37-24-10-12-41(16-22(24)32)30(2,3)4/h6-9,11,13,15,19,22,24,37H,10,12,14,16-18H2,1-5H3,(H,36,43)/t19-,22-,24+/m1/s1
• InChIKey: AEERUTSJEYJGBX-CKUXNOBLSA-N
• XLogP: 5.82
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide (CID 175842489) is N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide.

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

The canonical SMILES for N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide is COC[C@@H](C)n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@H]5CCN(C(C)(C)C)C[C@H]5F)cccc4n3CC(F)(F)F)no2)c1.

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

The InChIKey is AEERUTSJEYJGBX-CKUXNOBLSA-N. The full InChI is InChI=1S/C31H39F4N7O3/c1-19(17-44-5)40-11-9-20(15-40)29(43)36-14-27-38-28(39-45-27)26-13-21-23(7-6-8-25(21)42(26)18-31(33,34)35)37-24-10-12-41(16-22(24)32)30(2,3)4/h6-9,11,13,15,19,22,24,37H,10,12,14,16-18H2,1-5H3,(H,36,43)/t19-,22-,24+/m1/s1.

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

N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide has a molecular weight of 633.69 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2R)-1-methoxypropan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 175842489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).