2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine

C26H33F2N5O — CID 141487718

About 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 141487718) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine
• PubChem CID: 141487718
• Molecular Formula: C26H33F2N5O
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine
• SMILES: CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C(C)C)[nH]n4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C26H33F2N5O/c1-4-18-15-29-26(30-16-18)33-9-7-19(8-10-33)6-5-11-34-20-12-21(27)25(22(28)13-20)24-14-23(17(2)3)31-32-24/h12-17,19H,4-11H2,1-3H3,(H,31,32)
• InChIKey: UDEBRPKRCMHCBV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine (CID 141487718) is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine.

What is the SMILES notation for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The canonical SMILES for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C(C)C)[nH]n4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The InChIKey is UDEBRPKRCMHCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O/c1-4-18-15-29-26(30-16-18)33-9-7-19(8-10-33)6-5-11-34-20-12-21(27)25(22(28)13-20)24-14-23(17(2)3)31-32-24/h12-17,19H,4-11H2,1-3H3,(H,31,32).

What are the key properties of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 469.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 141487718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).