(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane

C109H115Cl2F9N18O16S3 — CID 160659674

About (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane (PubChem CID 160659674) has the molecular formula C109H115Cl2F9N18O16S3 and a molecular weight of 2271.32 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane
• PubChem CID: 160659674
• Molecular Formula: C109H115Cl2F9N18O16S3
• Molecular Weight: 2271.32 g/mol
• Exact Mass: 2268.71
• IUPAC Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane
• SMILES: C.C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](O)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](OC(=O)N5CC[C@@H](F)C5)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](OC(=O)ON5C(=O)CCC5=O)C4)n3)c3cc(F)cnc32)cc1.O=C1CCC[C@H](Cc2nc(Cl)ncc2F)C1.O[C@@H]1CCC[C@H](Cc2nc(Cl)ncc2F)C1
• InChI: InChI=1S/C30H30F3N5O4S.C30H27F2N5O7S.C25H24F2N4O3S.C11H14ClFN2O.C11H12ClFN2O.2CH4/c1-18-5-7-23(8-6-18)43(40,41)38-17-25(24-13-21(32)14-35-29(24)38)28-34-15-26(33)27(36-28)12-19-3-2-4-22(11-19)42-30(39)37-10-9-20(31)16-37;1-17-5-7-21(8-6-17)45(41,42)36-16-23(22-13-19(31)14-34-29(22)36)28-33-15-24(32)25(35-28)12-18-3-2-4-20(11-18)43-30(40)44-37-26(38)9-10-27(37)39;1-15-5-7-19(8-6-15)35(33,34)31-14-21(20-11-17(26)12-29-25(20)31)24-28-13-22(27)23(30-24)10-16-3-2-4-18(32)9-16;2*12-11-14-6-9(13)10(15-11)5-7-2-1-3-8(16)4-7;;/h5-8,13-15,17,19-20,22H,2-4,9-12,16H2,1H3;5-8,13-16,18,20H,2-4,9-12H2,1H3;5-8,11-14,16,18,32H,2-4,9-10H2,1H3;6-8,16H,1-5H2;6-7H,1-5H2;2*1H4/t19-,20+,22+;18-,20+;16-,18+;7-,8+;7-;;/m00000../s1
• InChIKey: RLMVZOVXTIBSDS-JJXNXRIPSA-N
• XLogP: 20.85
• TPSA: 444.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.32
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane?

The IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane (CID 160659674) is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane.

What is the SMILES notation for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane?

The canonical SMILES for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane is C.C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](O)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](OC(=O)N5CC[C@@H](F)C5)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](OC(=O)ON5C(=O)CCC5=O)C4)n3)c3cc(F)cnc32)cc1.O=C1CCC[C@H](Cc2nc(Cl)ncc2F)C1.O[C@@H]1CCC[C@H](Cc2nc(Cl)ncc2F)C1.

What is the InChIKey of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane?

The InChIKey is RLMVZOVXTIBSDS-JJXNXRIPSA-N. The full InChI is InChI=1S/C30H30F3N5O4S.C30H27F2N5O7S.C25H24F2N4O3S.C11H14ClFN2O.C11H12ClFN2O.2CH4/c1-18-5-7-23(8-6-18)43(40,41)38-17-25(24-13-21(32)14-35-29(24)38)28-34-15-26(33)27(36-28)12-19-3-2-4-22(11-19)42-30(39)37-10-9-20(31)16-37;1-17-5-7-21(8-6-17)45(41,42)36-16-23(22-13-19(31)14-34-29(22)36)28-33-15-24(32)25(35-28)12-18-3-2-4-20(11-18)43-30(40)44-37-26(38)9-10-27(37)39;1-15-5-7-19(8-6-15)35(33,34)31-14-21(20-11-17(26)12-29-25(20)31)24-28-13-22(27)23(30-24)10-16-3-2-4-18(32)9-16;2*12-11-14-6-9(13)10(15-11)5-7-2-1-3-8(16)4-7;;/h5-8,13-15,17,19-20,22H,2-4,9-12,16H2,1H3;5-8,13-16,18,20H,2-4,9-12H2,1H3;5-8,11-14,16,18,32H,2-4,9-10H2,1H3;6-8,16H,1-5H2;6-7H,1-5H2;2*1H4/t19-,20+,22+;18-,20+;16-,18+;7-,8+;7-;;/m00000../s1.

What are the key properties of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane?

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane has a molecular weight of 2271.32 g/mol, XLogP of 20.85, 22 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 160659674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).