N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C₃₂H₄₃FN₆O₂ — CID 154999637

About N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999637) has the molecular formula C₃₂H₄₃FN₆O₂ and a molecular weight of 562.73 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• PubChem CID: 154999637
• Molecular Formula: C₃₂H₄₃FN₆O₂
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.34
• IUPAC Name: N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• SMILES: CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC(C)CC)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
• InChI: InChI=1S/C32H43FN6O2/c1-6-8-26-11-24(10-22(5)39(26)28-18-41-19-28)37-25-12-27(16-34-15-25)38-17-23(14-35-38)29-13-30(31(33)9-20(29)3)32(40)36-21(4)7-2/h9,12-17,21-22,24,26,28,37H,6-8,10-11,18-19H2,1-5H3,(H,36,40)
• InChIKey: CSEGQERKEFJGND-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999637) is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The canonical SMILES for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC(C)CC)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.

What is the InChIKey of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The InChIKey is CSEGQERKEFJGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN6O2/c1-6-8-26-11-24(10-22(5)39(26)28-18-41-19-28)37-25-12-27(16-34-15-25)38-17-23(14-35-38)29-13-30(31(33)9-20(29)3)32(40)36-21(4)7-2/h9,12-17,21-22,24,26,28,37H,6-8,10-11,18-19H2,1-5H3,(H,36,40).

What are the key properties of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 562.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154999637 — identifiers, structure, computed properties (public domain)

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