2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine

C28H37FN4O3S — CID 54589151

About 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine

2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine (PubChem CID 54589151) has the molecular formula C28H37FN4O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
• PubChem CID: 54589151
• Molecular Formula: C28H37FN4O3S
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
• SMILES: CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1
• InChI: InChI=1S/C28H37FN4O3S/c1-3-5-20-18-30-28(31-19-20)32-10-6-22(7-11-32)26-17-24-15-23(16-25(29)27(24)36-26)21-8-12-33(13-9-21)37(34,35)14-4-2/h8,15-16,18-19,22,26H,3-7,9-14,17H2,1-2H3
• InChIKey: MRVUVKYVTCMVPN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine?

The IUPAC name of 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine (CID 54589151) is 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine.

What is the SMILES notation for 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine?

The canonical SMILES for 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine is CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1.

What is the InChIKey of 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine?

The InChIKey is MRVUVKYVTCMVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c1-3-5-20-18-30-28(31-19-20)32-10-6-22(7-11-32)26-17-24-15-23(16-25(29)27(24)36-26)21-8-12-33(13-9-21)37(34,35)14-4-2/h8,15-16,18-19,22,26H,3-7,9-14,17H2,1-2H3.

What are the key properties of 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine?

2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine has a molecular weight of 528.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine is sourced from PubChem (CID 54589151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).