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

C29H39F2N5O — CID 141487769

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

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-pentylpyrimidine (PubChem CID 141487769) has the molecular formula C29H39F2N5O and a molecular weight of 511.66 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-pentylpyrimidine.

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-pentylpyrimidine
• PubChem CID: 141487769
• Molecular Formula: C29H39F2N5O
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C(C)C)[nH]n4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C29H39F2N5O/c1-4-5-6-8-22-18-32-29(33-19-22)36-12-10-21(11-13-36)9-7-14-37-23-15-24(30)28(25(31)16-23)27-17-26(20(2)3)34-35-27/h15-21H,4-14H2,1-3H3,(H,34,35)
• InChIKey: VTDOJHKWEALRSO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	7.08
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-pentylpyrimidine?

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-pentylpyrimidine (CID 141487769) is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-pentylpyrimidine.

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-pentylpyrimidine?

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-pentylpyrimidine is CCCCCc1cnc(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-pentylpyrimidine?

The InChIKey is VTDOJHKWEALRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O/c1-4-5-6-8-22-18-32-29(33-19-22)36-12-10-21(11-13-36)9-7-14-37-23-15-24(30)28(25(31)16-23)27-17-26(20(2)3)34-35-27/h15-21H,4-14H2,1-3H3,(H,34,35).

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-pentylpyrimidine?

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-pentylpyrimidine has a molecular weight of 511.66 g/mol, XLogP of 7.08, 12 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-pentylpyrimidine is sourced from PubChem (CID 141487769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).