2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C109H100F14N16O — CID 158033314

About 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 158033314) has the molecular formula C109H100F14N16O and a molecular weight of 1916.08 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
• PubChem CID: 158033314
• Molecular Formula: C109H100F14N16O
• Molecular Weight: 1916.08 g/mol
• Exact Mass: 1914.80
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C28H25F5N4O.3C27H25F3N4/c1-14-15-2-4-17(5-3-15)25(14)36-24-12-23(16-6-8-19(9-7-16)38-28(31,32)33)35-27(37-24)21-13-34-26-20(21)10-18(29)11-22(26)30;3*1-14-15-2-4-17(5-3-15)25(14)33-24-12-23(16-6-8-18(28)9-7-16)32-27(34-24)21-13-31-26-20(21)10-19(29)11-22(26)30/h6-15,17,25,34H,2-5H2,1H3,(H,35,36,37);3*6-15,17,25,31H,2-5H2,1H3,(H,32,33,34)/t;2*14-,15?,17?,25+;/m.10./s1
• InChIKey: FHLDOBUTEKSZHH-OKEYDRHQSA-N
• XLogP: 28.54
• TPSA: 223.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1916.08
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 158033314) is 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?

The InChIKey is FHLDOBUTEKSZHH-OKEYDRHQSA-N. The full InChI is InChI=1S/C28H25F5N4O.3C27H25F3N4/c1-14-15-2-4-17(5-3-15)25(14)36-24-12-23(16-6-8-19(9-7-16)38-28(31,32)33)35-27(37-24)21-13-34-26-20(21)10-18(29)11-22(26)30;3*1-14-15-2-4-17(5-3-15)25(14)33-24-12-23(16-6-8-18(28)9-7-16)32-27(34-24)21-13-31-26-20(21)10-19(29)11-22(26)30/h6-15,17,25,34H,2-5H2,1H3,(H,35,36,37);3*6-15,17,25,31H,2-5H2,1H3,(H,32,33,34)/t;2*14-,15?,17?,25+;/m.10./s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 1916.08 g/mol, XLogP of 28.54, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 158033314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).