N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide

C31H40F4N8O3 — CID 157047331

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

N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide (PubChem CID 157047331) has the molecular formula C31H40F4N8O3 and a molecular weight of 648.71 g/mol. Its IUPAC name is N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide
• PubChem CID: 157047331
• Molecular Formula: C31H40F4N8O3
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.32
• IUPAC Name: N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide
• SMILES: COCC(C)(C)n1cc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C(C)(C)C)C[C@H]5F)cccc4n3CC(F)(F)F)no2)cn1
• InChI: InChI=1S/C31H40F4N8O3/c1-29(2,3)41-11-10-23(21(32)16-41)38-22-8-7-9-24-20(22)12-25(42(24)17-31(33,34)35)27-39-26(46-40-27)14-36-28(44)19-13-37-43(15-19)30(4,5)18-45-6/h7-9,12-13,15,21,23,38H,10-11,14,16-18H2,1-6H3,(H,36,44)/t21-,23-/m1/s1
• InChIKey: ZFWVHPLSMSFMAB-FYYLOGMGSA-N
• XLogP: 5.38
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide (CID 157047331) is N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide is COCC(C)(C)n1cc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C(C)(C)C)C[C@H]5F)cccc4n3CC(F)(F)F)no2)cn1.

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

The InChIKey is ZFWVHPLSMSFMAB-FYYLOGMGSA-N. The full InChI is InChI=1S/C31H40F4N8O3/c1-29(2,3)41-11-10-23(21(32)16-41)38-22-8-7-9-24-20(22)12-25(42(24)17-31(33,34)35)27-39-26(46-40-27)14-36-28(44)19-13-37-43(15-19)30(4,5)18-45-6/h7-9,12-13,15,21,23,38H,10-11,14,16-18H2,1-6H3,(H,36,44)/t21-,23-/m1/s1.

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

N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide has a molecular weight of 648.71 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).