2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C106H118Cl4F6N26O3S — CID 161271420

About 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 161271420) has the molecular formula C106H118Cl4F6N26O3S and a molecular weight of 2092.16 g/mol. Its IUPAC name is 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 161271420
• Molecular Formula: C106H118Cl4F6N26O3S
• Molecular Weight: 2092.16 g/mol
• Exact Mass: 2088.83
• IUPAC Name: 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCC(F)(F)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCC[C@H]2C(=O)O)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3ccco3)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cccs3)CC2)c1F
• InChI: InChI=1S/C28H31ClFN7O.C28H31ClFN7S.C25H28ClF3N6.C25H28ClFN6O2/c2*1-16-17-4-6-18(7-5-17)19(16)13-21-24(30)28(37-10-8-36(9-11-37)23-3-2-12-38-23)35-26(33-21)20-14-31-27-25(20)34-22(29)15-32-27;1-13-14-2-4-15(5-3-14)16(13)10-18-20(27)24(35-8-6-25(28,29)7-9-35)34-22(32-18)17-11-30-23-21(17)33-19(26)12-31-23;1-12-13-4-6-14(7-5-13)15(12)9-17-20(27)24(33-8-2-3-18(33)25(34)35)32-22(30-17)16-10-28-23-21(16)31-19(26)11-29-23/h2*2-3,12,14-19H,4-11,13H2,1H3,(H,31,32);11-16H,2-10H2,1H3,(H,30,31);10-15,18H,2-9H2,1H3,(H,28,29)(H,34,35)/t2*16-,17?,18?,19+;13-,14?,15?,16+;12-,13?,14?,15+,18-/m0000/s1
• InChIKey: VDWFDNMKEULGDG-QCGVLAEBSA-N
• XLogP: 22.89
• TPSA: 339.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2092.16
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 161271420) is 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCC(F)(F)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCC[C@H]2C(=O)O)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3ccco3)CC2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cccs3)CC2)c1F.

What is the InChIKey of 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is VDWFDNMKEULGDG-QCGVLAEBSA-N. The full InChI is InChI=1S/C28H31ClFN7O.C28H31ClFN7S.C25H28ClF3N6.C25H28ClFN6O2/c2*1-16-17-4-6-18(7-5-17)19(16)13-21-24(30)28(37-10-8-36(9-11-37)23-3-2-12-38-23)35-26(33-21)20-14-31-27-25(20)34-22(29)15-32-27;1-13-14-2-4-15(5-3-14)16(13)10-18-20(27)24(35-8-6-25(28,29)7-9-35)34-22(32-18)17-11-30-23-21(17)33-19(26)12-31-23;1-12-13-4-6-14(7-5-13)15(12)9-17-20(27)24(33-8-2-3-18(33)25(34)35)32-22(30-17)16-10-28-23-21(16)31-19(26)11-29-23/h2*2-3,12,14-19H,4-11,13H2,1H3,(H,31,32);11-16H,2-10H2,1H3,(H,30,31);10-15,18H,2-9H2,1H3,(H,28,29)(H,34,35)/t2*16-,17?,18?,19+;13-,14?,15?,16+;12-,13?,14?,15+,18-/m0000/s1.

What are the key properties of 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 2092.16 g/mol, XLogP of 22.89, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(4-thiophen-2-ylpiperazin-1-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;(2S)-1-[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).