N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C₁₁₂H₁₁₄F₈N₂₂O₅ — CID 158818511

About N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 158818511) has the molecular formula C₁₁₂H₁₁₄F₈N₂₂O₅ and a molecular weight of 2000.28 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• PubChem CID: 158818511
• Molecular Formula: C₁₁₂H₁₁₄F₈N₂₂O₅
• Molecular Weight: 2000.28 g/mol
• Exact Mass: 1998.92
• IUPAC Name: N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• SMILES: CC(C)(C)[C@H](CC(=O)O)Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@@H]1CCC[C@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1
• InChI: InChI=1S/3C29H30F2N6O.C25H24F2N4O2/c3*30-19-13-22-23(17-32-27(22)24(31)14-19)28-35-25(18-7-2-1-3-8-18)16-26(36-28)33-20-9-6-10-21(15-20)34-29(38)37-11-4-5-12-37;1-25(2,3)20(12-22(32)33)30-21-11-19(14-7-5-4-6-8-14)29-24(31-21)17-13-28-23-16(17)9-15(26)10-18(23)27/h3*1-3,7-8,13-14,16-17,20-21,32H,4-6,9-12,15H2,(H,34,38)(H,33,35,36);4-11,13,20,28H,12H2,1-3H3,(H,32,33)(H,29,30,31)/t2*20-,21+;;20-/m10.0/s1
• InChIKey: IVONRFXOJGRMAV-PICXQNJHSA-N
• XLogP: 24.17
• TPSA: 348.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2000.28
LogP ≤ 5	24.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 158818511) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@H](CC(=O)O)Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@@H]1CCC[C@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.

What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The InChIKey is IVONRFXOJGRMAV-PICXQNJHSA-N. The full InChI is InChI=1S/3C29H30F2N6O.C25H24F2N4O2/c3*30-19-13-22-23(17-32-27(22)24(31)14-19)28-35-25(18-7-2-1-3-8-18)16-26(36-28)33-20-9-6-10-21(15-20)34-29(38)37-11-4-5-12-37;1-25(2,3)20(12-22(32)33)30-21-11-19(14-7-5-4-6-8-14)29-24(31-21)17-13-28-23-16(17)9-15(26)10-18(23)27/h3*1-3,7-8,13-14,16-17,20-21,32H,4-6,9-12,15H2,(H,34,38)(H,33,35,36);4-11,13,20,28H,12H2,1-3H3,(H,32,33)(H,29,30,31)/t2*20-,21+;;20-/m10.0/s1.

What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 2000.28 g/mol, XLogP of 24.17, 21 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158818511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158818511 — identifiers, structure, computed properties (public domain)

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