1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C52H54F2N14O5S — CID 87073407

About 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 87073407) has the molecular formula C52H54F2N14O5S and a molecular weight of 1025.16 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 87073407
• Molecular Formula: C52H54F2N14O5S
• Molecular Weight: 1025.16 g/mol
• Exact Mass: 1024.41
• IUPAC Name: 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: COc1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3ccc4cccnc43)CC2)cn1.CS(=O)(=O)C1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4cnc5cccnc54)CC3)cn2)CC1
• InChI: InChI=1S/C28H31FN8O3S.C24H23FN6O2/c1-41(39,40)22-6-9-36(10-7-22)28-31-16-20(17-32-28)23-15-21(29)4-5-25(23)34-11-13-35(14-12-34)26(38)18-37-19-33-24-3-2-8-30-27(24)37;1-33-24-27-14-18(15-28-24)20-13-19(25)4-5-21(20)29-9-11-30(12-10-29)22(32)16-31-8-6-17-3-2-7-26-23(17)31/h2-5,8,15-17,19,22H,6-7,9-14,18H2,1H3;2-8,13-15H,9-12,16H2,1H3
• InChIKey: MYPFGNXHFJLYQK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 193.80 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.16
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 87073407) is 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is COc1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3ccc4cccnc43)CC2)cn1.CS(=O)(=O)C1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4cnc5cccnc54)CC3)cn2)CC1.

What is the InChIKey of 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is MYPFGNXHFJLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3S.C24H23FN6O2/c1-41(39,40)22-6-9-36(10-7-22)28-31-16-20(17-32-28)23-15-21(29)4-5-25(23)34-11-13-35(14-12-34)26(38)18-37-19-33-24-3-2-8-30-27(24)37;1-33-24-27-14-18(15-28-24)20-13-19(25)4-5-21(20)29-9-11-30(12-10-29)22(32)16-31-8-6-17-3-2-7-26-23(17)31/h2-5,8,15-17,19,22H,6-7,9-14,18H2,1H3;2-8,13-15H,9-12,16H2,1H3.

What are the key properties of 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 1025.16 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 87073407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).