1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone

C23H28F2N8O2 — CID 146437514

About 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone

1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 146437514) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 146437514
• Molecular Formula: C23H28F2N8O2
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.23
• IUPAC Name: 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(N2CC(n3cc(NC(O)c4cccc(-c5ccn[nH]5)n4)c(C(F)F)n3)C2)CC1
• InChI: InChI=1S/C23H28F2N8O2/c1-14(34)31-9-6-15(7-10-31)32-11-16(12-32)33-13-20(21(30-33)22(24)25)28-23(35)19-4-2-3-17(27-19)18-5-8-26-29-18/h2-5,8,13,15-16,22-23,28,35H,6-7,9-12H2,1H3,(H,26,29)
• InChIKey: NPXQDNXMWUCNII-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 115.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone (CID 146437514) is 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CC(n3cc(NC(O)c4cccc(-c5ccn[nH]5)n4)c(C(F)F)n3)C2)CC1.

What is the InChIKey of 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is NPXQDNXMWUCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-14(34)31-9-6-15(7-10-31)32-11-16(12-32)33-13-20(21(30-33)22(24)25)28-23(35)19-4-2-3-17(27-19)18-5-8-26-29-18/h2-5,8,13,15-16,22-23,28,35H,6-7,9-12H2,1H3,(H,26,29).

What are the key properties of 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone?

1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 486.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-(difluoromethyl)-4-[[hydroxy-[6-(1H-pyrazol-5-yl)-2-pyridinyl]methyl]amino]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 146437514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).