4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid

C41H57F3N8O5 — CID 170308212

About 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid

4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 170308212) has the molecular formula C41H57F3N8O5 and a molecular weight of 798.95 g/mol. Its IUPAC name is 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
• PubChem CID: 170308212
• Molecular Formula: C41H57F3N8O5
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.44
• IUPAC Name: 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
• SMILES: CC(Nc1ncnc2c1cc(N1CCN(C3CCN(C)CC3)CC1)c(=O)n2CCCCCCC1OCCO1)c1cccc(C(F)(F)C2CCN(C(=O)O)CC2)c1F
• InChI: InChI=1S/C41H57F3N8O5/c1-28(31-8-7-9-33(36(31)42)41(43,44)29-11-18-51(19-12-29)40(54)55)47-37-32-26-34(50-22-20-49(21-23-50)30-13-16-48(2)17-14-30)39(53)52(38(32)46-27-45-37)15-6-4-3-5-10-35-56-24-25-57-35/h7-9,26-30,35H,3-6,10-25H2,1-2H3,(H,54,55)(H,45,46,47)
• InChIKey: GKSCYCSIVONPQC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 128.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid (CID 170308212) is 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid is CC(Nc1ncnc2c1cc(N1CCN(C3CCN(C)CC3)CC1)c(=O)n2CCCCCCC1OCCO1)c1cccc(C(F)(F)C2CCN(C(=O)O)CC2)c1F.

What is the InChIKey of 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The InChIKey is GKSCYCSIVONPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F3N8O5/c1-28(31-8-7-9-33(36(31)42)41(43,44)29-11-18-51(19-12-29)40(54)55)47-37-32-26-34(50-22-20-49(21-23-50)30-13-16-48(2)17-14-30)39(53)52(38(32)46-27-45-37)15-6-4-3-5-10-35-56-24-25-57-35/h7-9,26-30,35H,3-6,10-25H2,1-2H3,(H,54,55)(H,45,46,47).

What are the key properties of 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid?

4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 798.95 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170308212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).