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

C27H31F4N7O2 — CID 157047321

About 1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 157047321) has the molecular formula C27H31F4N7O2 and a molecular weight of 561.58 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 157047321
• Molecular Formula: C27H31F4N7O2
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.25
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]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(N[C@@H]5CCCC[C@@H]5F)cccc4n3CC(F)(F)F)no2)cn1
• InChI: InChI=1S/C27H31F4N7O2/c1-26(2,3)38-14-16(12-33-38)25(39)32-13-23-35-24(36-40-23)22-11-17-19(34-20-8-5-4-7-18(20)28)9-6-10-21(17)37(22)15-27(29,30)31/h6,9-12,14,18,20,34H,4-5,7-8,13,15H2,1-3H3,(H,32,39)/t18-,20+/m0/s1
• InChIKey: ANOVMIXNUXMIGQ-AZUAARDMSA-N
• XLogP: 5.83
• TPSA: 102.80 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	561.58
LogP ≤ 5	5.83
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-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (CID 157047321) is 1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]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(N[C@@H]5CCCC[C@@H]5F)cccc4n3CC(F)(F)F)no2)cn1.

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

The InChIKey is ANOVMIXNUXMIGQ-AZUAARDMSA-N. The full InChI is InChI=1S/C27H31F4N7O2/c1-26(2,3)38-14-16(12-33-38)25(39)32-13-23-35-24(36-40-23)22-11-17-19(34-20-8-5-4-7-18(20)28)9-6-10-21(17)37(22)15-27(29,30)31/h6,9-12,14,18,20,34H,4-5,7-8,13,15H2,1-3H3,(H,32,39)/t18-,20+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]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-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 5.83, 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-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157047321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).