2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C50H46F6N8O2 — CID 161006823

About 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 161006823) has the molecular formula C50H46F6N8O2 and a molecular weight of 904.96 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
• PubChem CID: 161006823
• Molecular Formula: C50H46F6N8O2
• Molecular Weight: 904.96 g/mol
• Exact Mass: 904.36
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
• SMILES: CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F.Cn1cnc(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)cc3F)C2)c1
• InChI: InChI=1S/C27H24F3N5O.C23H22F3N3O/c1-35-13-24(33-14-35)25(36)7-16-4-2-3-15(5-16)6-23-21(29)8-17(11-31)26(34-23)20-12-32-27-19(20)9-18(28)10-22(27)30;1-11(30)21-13-4-2-12(3-5-13)15(21)8-20-19(26)10-28-23(29-20)17-9-27-22-16(17)6-14(24)7-18(22)25/h8-10,12-16,32H,2-7H2,1H3;6-7,9-10,12-13,15,21,27H,2-5,8H2,1H3/t15-,16+;12?,13?,15-,21-/m00/s1
• InChIKey: TWPNEKFJBWMRNU-IILWHBOBSA-N
• XLogP: 11.10
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.96
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 161006823) is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F.Cn1cnc(C(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5c(F)cc(F)cc45)c(C#N)cc3F)C2)c1.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The InChIKey is TWPNEKFJBWMRNU-IILWHBOBSA-N. The full InChI is InChI=1S/C27H24F3N5O.C23H22F3N3O/c1-35-13-24(33-14-35)25(36)7-16-4-2-3-15(5-16)6-23-21(29)8-17(11-31)26(34-23)20-12-32-27-19(20)9-18(28)10-22(27)30;1-11(30)21-13-4-2-12(3-5-13)15(21)8-20-19(26)10-28-23(29-20)17-9-27-22-16(17)6-14(24)7-18(22)25/h8-10,12-16,32H,2-7H2,1H3;6-7,9-10,12-13,15,21,27H,2-5,8H2,1H3/t15-,16+;12?,13?,15-,21-/m00/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 904.96 g/mol, XLogP of 11.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 161006823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).