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

C26H29F4N7O3 — CID 157047988

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

1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 157047988) has the molecular formula C26H29F4N7O3 and a molecular weight of 563.56 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 157047988
• Molecular Formula: C26H29F4N7O3
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• SMILES: CC(C)(C)n1cc(C(=O)NCc2nc(-c3cc4c(NC5CCOC[C@H]5F)cccc4n3CC(F)(F)F)no2)cn1
• InChI: InChI=1S/C26H29F4N7O3/c1-25(2,3)37-12-15(10-32-37)24(38)31-11-22-34-23(35-40-22)21-9-16-18(33-19-7-8-39-13-17(19)27)5-4-6-20(16)36(21)14-26(28,29)30/h4-6,9-10,12,17,19,33H,7-8,11,13-14H2,1-3H3,(H,31,38)/t17-,19?/m1/s1
• InChIKey: GLTQKHWGRCCDSU-DUSLRRAJSA-N
• XLogP: 4.67
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (CID 157047988) is 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCc2nc(-c3cc4c(NC5CCOC[C@H]5F)cccc4n3CC(F)(F)F)no2)cn1.

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

The InChIKey is GLTQKHWGRCCDSU-DUSLRRAJSA-N. The full InChI is InChI=1S/C26H29F4N7O3/c1-25(2,3)37-12-15(10-32-37)24(38)31-11-22-34-23(35-40-22)21-9-16-18(33-19-7-8-39-13-17(19)27)5-4-6-20(16)36(21)14-26(28,29)30/h4-6,9-10,12,17,19,33H,7-8,11,13-14H2,1-3H3,(H,31,38)/t17-,19?/m1/s1.

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

1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157047988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).