2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one

C45H56F4N6O3 — CID 174479434

About 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one

2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one (PubChem CID 174479434) has the molecular formula C45H56F4N6O3 and a molecular weight of 804.97 g/mol. Its IUPAC name is 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one
• PubChem CID: 174479434
• Molecular Formula: C45H56F4N6O3
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.44
• IUPAC Name: 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one
• SMILES: CC(C)(C)Oc1nc(F)cnc1CN1CCC(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2CCN(Cc3ncc(F)nc3OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C45H56F4N6O3/c1-44(2,3)57-42-37(50-25-39(48)52-42)27-54-19-15-29(16-20-54)33(23-31-11-7-9-13-35(31)46)41(56)34(24-32-12-8-10-14-36(32)47)30-17-21-55(22-18-30)28-38-43(58-45(4,5)6)53-40(49)26-51-38/h7-14,25-26,29-30,33-34H,15-24,27-28H2,1-6H3
• InChIKey: BZNZSCRZYRTSKN-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one?

The IUPAC name of 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one (CID 174479434) is 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one.

What is the SMILES notation for 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one?

The canonical SMILES for 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one is CC(C)(C)Oc1nc(F)cnc1CN1CCC(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2CCN(Cc3ncc(F)nc3OC(C)(C)C)CC2)CC1.

What is the InChIKey of 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one?

The InChIKey is BZNZSCRZYRTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F4N6O3/c1-44(2,3)57-42-37(50-25-39(48)52-42)27-54-19-15-29(16-20-54)33(23-31-11-7-9-13-35(31)46)41(56)34(24-32-12-8-10-14-36(32)47)30-17-21-55(22-18-30)28-38-43(58-45(4,5)6)53-40(49)26-51-38/h7-14,25-26,29-30,33-34H,15-24,27-28H2,1-6H3.

What are the key properties of 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one?

2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one has a molecular weight of 804.97 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[1-[[5-fluoro-3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis(2-fluorophenyl)pentan-3-one is sourced from PubChem (CID 174479434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).