bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone

C109H108Cl9F2N17O5S4 — CID 165069875

About bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone

bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (PubChem CID 165069875) has the molecular formula C109H108Cl9F2N17O5S4 and a molecular weight of 2221.52 g/mol. Its IUPAC name is bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone.

Molecular Properties

• Compound Name: bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
• PubChem CID: 165069875
• Molecular Formula: C109H108Cl9F2N17O5S4
• Molecular Weight: 2221.52 g/mol
• Exact Mass: 2215.48
• IUPAC Name: bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
• SMILES: CSc1nc2c(Cl)c(C(=O)N3CCN4C[C@@H](c5ccc(Cl)cc5)CC[C@@H]4C3)cnc2s1.Cc1cc(Cl)c(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)cn1.O=C(c1ccnc2[nH]ccc12)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.O=C(c1cnc2sccc2c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1.O=C(c1cnc2sccc2c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1
• InChI: InChI=1S/2C22H20Cl2FN3OS.C22H22Cl2N4OS2.C22H23ClN4O.C21H23Cl2N3O/c2*23-18-9-13(2-4-19(18)25)14-1-3-15-12-28(7-6-27(15)11-14)22(29)17-10-26-21-16(20(17)24)5-8-30-21;1-30-22-26-19-18(24)17(10-25-20(19)31-22)21(29)28-9-8-27-11-14(4-7-16(27)12-28)13-2-5-15(23)6-3-13;23-17-4-1-15(2-5-17)16-3-6-18-14-27(12-11-26(18)13-16)22(28)20-8-10-25-21-19(20)7-9-24-21;1-14-10-20(23)19(11-24-14)21(27)26-9-8-25-12-16(4-7-18(25)13-26)15-2-5-17(22)6-3-15/h2*2,4-5,8-10,14-15H,1,3,6-7,11-12H2;2-3,5-6,10,14,16H,4,7-9,11-12H2,1H3;1-2,4-5,7-10,16,18H,3,6,11-14H2,(H,24,25);2-3,5-6,10-11,16,18H,4,7-9,12-13H2,1H3/t2*14-,15+;14-,16+;2*16-,18+/m00000/s1
• InChIKey: SORXJATZRRMFDU-SDAWSMSFSA-N
• XLogP: 24.64
• TPSA: 210.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.52
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The IUPAC name of bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (CID 165069875) is bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone.

What is the SMILES notation for bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The canonical SMILES for bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone is CSc1nc2c(Cl)c(C(=O)N3CCN4C[C@@H](c5ccc(Cl)cc5)CC[C@@H]4C3)cnc2s1.Cc1cc(Cl)c(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)cn1.O=C(c1ccnc2[nH]ccc12)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.O=C(c1cnc2sccc2c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1.O=C(c1cnc2sccc2c1Cl)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1.

What is the InChIKey of bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The InChIKey is SORXJATZRRMFDU-SDAWSMSFSA-N. The full InChI is InChI=1S/2C22H20Cl2FN3OS.C22H22Cl2N4OS2.C22H23ClN4O.C21H23Cl2N3O/c2*23-18-9-13(2-4-19(18)25)14-1-3-15-12-28(7-6-27(15)11-14)22(29)17-10-26-21-16(20(17)24)5-8-30-21;1-30-22-26-19-18(24)17(10-25-20(19)31-22)21(29)28-9-8-27-11-14(4-7-16(27)12-28)13-2-5-15(23)6-3-13;23-17-4-1-15(2-5-17)16-3-6-18-14-27(12-11-26(18)13-16)22(28)20-8-10-25-21-19(20)7-9-24-21;1-14-10-20(23)19(11-24-14)21(27)26-9-8-25-12-16(4-7-18(25)13-26)15-2-5-17(22)6-3-15/h2*2,4-5,8-10,14-15H,1,3,6-7,11-12H2;2-3,5-6,10,14,16H,4,7-9,11-12H2,1H3;1-2,4-5,7-10,16,18H,3,6,11-14H2,(H,24,25);2-3,5-6,10-11,16,18H,4,7-9,12-13H2,1H3/t2*14-,15+;14-,16+;2*16-,18+/m00000/s1.

What are the key properties of bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone has a molecular weight of 2221.52 g/mol, XLogP of 24.64, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorothieno[2,3-b]pyridin-5-yl)methanone);[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-6-methyl-3-pyridinyl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(7-chloro-2-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)methanone;[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone is sourced from PubChem (CID 165069875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).