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

C24H28ClF2N5O — CID 141487767

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

5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine (PubChem CID 141487767) has the molecular formula C24H28ClF2N5O and a molecular weight of 475.97 g/mol. Its IUPAC name is 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine
• PubChem CID: 141487767
• Molecular Formula: C24H28ClF2N5O
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.20
• IUPAC Name: 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine
• SMILES: CC(C)c1cc(-c2c(F)cc(OCCCC3CCN(c4ncc(Cl)cn4)CC3)cc2F)n[nH]1
• InChI: InChI=1S/C24H28ClF2N5O/c1-15(2)21-12-22(31-30-21)23-19(26)10-18(11-20(23)27)33-9-3-4-16-5-7-32(8-6-16)24-28-13-17(25)14-29-24/h10-16H,3-9H2,1-2H3,(H,30,31)
• InChIKey: FGWXYFDIQUZMCV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	6.00
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 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine (CID 141487767) is 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine.

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

The canonical SMILES for 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine is CC(C)c1cc(-c2c(F)cc(OCCCC3CCN(c4ncc(Cl)cn4)CC3)cc2F)n[nH]1.

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

The InChIKey is FGWXYFDIQUZMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O/c1-15(2)21-12-22(31-30-21)23-19(26)10-18(11-20(23)27)33-9-3-4-16-5-7-32(8-6-16)24-28-13-17(25)14-29-24/h10-16H,3-9H2,1-2H3,(H,30,31).

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

5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine has a molecular weight of 475.97 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 141487767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).