2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C101H103F2N23O5 — CID 158454169

About 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 158454169) has the molecular formula C101H103F2N23O5 and a molecular weight of 1757.09 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 158454169
• Molecular Formula: C101H103F2N23O5
• Molecular Weight: 1757.09 g/mol
• Exact Mass: 1755.85
• IUPAC Name: 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• SMILES: CC(F)(F)c1cccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)c1.CCOc1cccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)c1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccccc5)cc34)CC2)cc1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1
• InChI: InChI=1S/C26H27N5O.C25H24F2N6O.C25H26N6O2.C25H26N6O/c1-19-7-9-20(10-8-19)11-12-24(32)30-13-15-31(16-14-30)26-22-17-23(21-5-3-2-4-6-21)29-25(22)27-18-28-26;1-25(26,27)19-6-2-4-17(12-19)13-22(34)32-8-10-33(11-9-32)24-20-14-21(18-5-3-7-28-15-18)31-23(20)29-16-30-24;1-2-33-20-7-3-5-18(13-20)14-23(32)30-9-11-31(12-10-30)25-21-15-22(19-6-4-8-26-16-19)29-24(21)27-17-28-25;1-18-4-6-19(7-5-18)8-9-23(32)30-11-13-31(14-12-30)25-21-15-22(20-3-2-10-26-16-20)29-24(21)27-17-28-25/h2-10,17-18H,11-16H2,1H3,(H,27,28,29);2-7,12,14-16H,8-11,13H2,1H3,(H,29,30,31);3-8,13,15-17H,2,9-12,14H2,1H3,(H,27,28,29);2-7,10,15-17H,8-9,11-14H2,1H3,(H,27,28,29)
• InChIKey: HEJDGBLOEYIOSO-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 308.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.09
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 158454169) is 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(F)(F)c1cccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)c1.CCOc1cccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)c1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccccc5)cc34)CC2)cc1.Cc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.

What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The InChIKey is HEJDGBLOEYIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O.C25H24F2N6O.C25H26N6O2.C25H26N6O/c1-19-7-9-20(10-8-19)11-12-24(32)30-13-15-31(16-14-30)26-22-17-23(21-5-3-2-4-6-21)29-25(22)27-18-28-26;1-25(26,27)19-6-2-4-17(12-19)13-22(34)32-8-10-33(11-9-32)24-20-14-21(18-5-3-7-28-15-18)31-23(20)29-16-30-24;1-2-33-20-7-3-5-18(13-20)14-23(32)30-9-11-31(12-10-30)25-21-15-22(19-6-4-8-26-16-19)29-24(21)27-17-28-25;1-18-4-6-19(7-5-18)8-9-23(32)30-11-13-31(14-12-30)25-21-15-22(20-3-2-10-26-16-20)29-24(21)27-17-28-25/h2-10,17-18H,11-16H2,1H3,(H,27,28,29);2-7,12,14-16H,8-11,13H2,1H3,(H,29,30,31);3-8,13,15-17H,2,9-12,14H2,1H3,(H,27,28,29);2-7,10,15-17H,8-9,11-14H2,1H3,(H,27,28,29).

What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 1757.09 g/mol, XLogP of 15.16, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158454169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).