1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine

C119H115Cl5F9N21O5 — CID 160516340

About 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine

1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine (PubChem CID 160516340) has the molecular formula C119H115Cl5F9N21O5 and a molecular weight of 2267.62 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine
• PubChem CID: 160516340
• Molecular Formula: C119H115Cl5F9N21O5
• Molecular Weight: 2267.62 g/mol
• Exact Mass: 2263.77
• IUPAC Name: 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine
• SMILES: CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)nc(C2CC2)c1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(C2CC2)c1F.Fc1c(Cl)nc(Cl)nc1C1CC1.Fc1cnc(Cl)nc1Cl.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F
• InChI: InChI=1S/C43H39F2N5O.C24H25F2N5O.C23H23F2N5O2.C18H22ClFN2O.C7H5Cl2FN2.C4HCl2FN2/c1-26(51)37-28-19-17-27(18-20-28)34(37)24-36-38(45)39(29-21-22-29)48-41(47-36)40-35-23-33(44)25-46-42(35)50(49-40)43(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32;1-11(32)19-13-4-2-12(3-5-13)16(19)9-18-20(26)21(14-6-7-14)29-24(28-18)22-17-8-15(25)10-27-23(17)31-30-22;24-13-7-15-20(29-30-21(15)26-9-13)22-27-16(18(25)19(28-22)12-5-6-12)8-14-10-1-3-11(4-2-10)17(14)23(31)32;1-9(23)15-11-4-2-10(3-5-11)13(15)8-14-16(20)17(12-6-7-12)22-18(19)21-14;8-6-4(10)5(3-1-2-3)11-7(9)12-6;5-3-2(7)1-8-4(6)9-3/h2-16,23,25,27-29,34,37H,17-22,24H2,1H3;8,10,12-14,16,19H,2-7,9H2,1H3,(H,27,30,31);7,9-12,14,17H,1-6,8H2,(H,31,32)(H,26,29,30);10-13,15H,2-8H2,1H3;3H,1-2H2;1H/t27?,28?,34-,37-;12?,13?,16-,19-;10?,11?,14-,17-;10?,11?,13-,15-;;/m0000../s1
• InChIKey: QTSAIUXWASIDJW-UULPLJEJSA-N
• XLogP: 27.13
• TPSA: 357.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.62
LogP ≤ 5	27.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine?

The IUPAC name of 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine (CID 160516340) is 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine.

What is the SMILES notation for 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine?

The canonical SMILES for 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine is CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)nc(C2CC2)c1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(Cl)nc(C2CC2)c1F.Fc1c(Cl)nc(Cl)nc1C1CC1.Fc1cnc(Cl)nc1Cl.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2CC2)c1F.

What is the InChIKey of 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine?

The InChIKey is QTSAIUXWASIDJW-UULPLJEJSA-N. The full InChI is InChI=1S/C43H39F2N5O.C24H25F2N5O.C23H23F2N5O2.C18H22ClFN2O.C7H5Cl2FN2.C4HCl2FN2/c1-26(51)37-28-19-17-27(18-20-28)34(37)24-36-38(45)39(29-21-22-29)48-41(47-36)40-35-23-33(44)25-46-42(35)50(49-40)43(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32;1-11(32)19-13-4-2-12(3-5-13)16(19)9-18-20(26)21(14-6-7-14)29-24(28-18)22-17-8-15(25)10-27-23(17)31-30-22;24-13-7-15-20(29-30-21(15)26-9-13)22-27-16(18(25)19(28-22)12-5-6-12)8-14-10-1-3-11(4-2-10)17(14)23(31)32;1-9(23)15-11-4-2-10(3-5-11)13(15)8-14-16(20)17(12-6-7-12)22-18(19)21-14;8-6-4(10)5(3-1-2-3)11-7(9)12-6;5-3-2(7)1-8-4(6)9-3/h2-16,23,25,27-29,34,37H,17-22,24H2,1H3;8,10,12-14,16,19H,2-7,9H2,1H3,(H,27,30,31);7,9-12,14,17H,1-6,8H2,(H,31,32)(H,26,29,30);10-13,15H,2-8H2,1H3;3H,1-2H2;1H/t27?,28?,34-,37-;12?,13?,16-,19-;10?,11?,14-,17-;10?,11?,13-,15-;;/m0000../s1.

What are the key properties of 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine?

1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine has a molecular weight of 2267.62 g/mol, XLogP of 27.13, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-3-[(2-chloro-6-cyclopropyl-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;2,4-dichloro-6-cyclopropyl-5-fluoropyrimidine;2,4-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 160516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).