3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione

C42H50F2N8O7S — CID 176886063

About 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione

3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione (PubChem CID 176886063) has the molecular formula C42H50F2N8O7S and a molecular weight of 848.97 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione
• PubChem CID: 176886063
• Molecular Formula: C42H50F2N8O7S
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.35
• IUPAC Name: 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione
• SMILES: C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(N5CCN(CCOc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)CC3)nc21
• InChI: InChI=1S/C42H50F2N8O7S/c1-42(56)16-2-3-35(42)52-38-28(25-34(37(43)44)40(52)55)26-45-41(48-38)46-29-14-17-51(18-15-29)60(57,58)32-10-6-30(7-11-32)50-21-19-49(20-22-50)23-24-59-31-8-4-27(5-9-31)33-12-13-36(53)47-39(33)54/h4-11,25-26,29,33,35,37,56H,2-3,12-24H2,1H3,(H,45,46,48)(H,47,53,54)/t33?,35-,42-/m1/s1
• InChIKey: JKQMEYFFKOSCLW-UKKLULLYSA-N
• XLogP: 4.19
• TPSA: 179.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione (CID 176886063) is 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione is C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(=O)(=O)c4ccc(N5CCN(CCOc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)CC3)nc21.

What is the InChIKey of 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione?

The InChIKey is JKQMEYFFKOSCLW-UKKLULLYSA-N. The full InChI is InChI=1S/C42H50F2N8O7S/c1-42(56)16-2-3-35(42)52-38-28(25-34(37(43)44)40(52)55)26-45-41(48-38)46-29-14-17-51(18-15-29)60(57,58)32-10-6-30(7-11-32)50-21-19-49(20-22-50)23-24-59-31-8-4-27(5-9-31)33-12-13-36(53)47-39(33)54/h4-11,25-26,29,33,35,37,56H,2-3,12-24H2,1H3,(H,45,46,48)(H,47,53,54)/t33?,35-,42-/m1/s1.

What are the key properties of 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione?

3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione has a molecular weight of 848.97 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[4-[4-[[6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]ethoxy]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176886063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).