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

C₃₂H₄₁FN₆O₂ — CID 154999666

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

5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (PubChem CID 154999666) has the molecular formula C₃₂H₄₁FN₆O₂ and a molecular weight of 560.72 g/mol. Its IUPAC name is 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
• PubChem CID: 154999666
• Molecular Formula: C₃₂H₄₁FN₆O₂
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.33
• IUPAC Name: 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
• SMILES: CCC(C)C1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
• InChI: InChI=1S/C32H41FN6O2/c1-5-19(2)31-11-24(9-21(4)39(31)27-17-41-18-27)36-25-10-26(15-34-14-25)38-16-22(13-35-38)28-12-29(30(33)8-20(28)3)32(40)37-23-6-7-23/h8,10,12-16,19,21,23-24,27,31,36H,5-7,9,11,17-18H2,1-4H3,(H,37,40)
• InChIKey: PFKJGQAWFFXQFB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (CID 154999666) is 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.

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

The canonical SMILES for 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is CCC(C)C1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.

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

The InChIKey is PFKJGQAWFFXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-5-19(2)31-11-24(9-21(4)39(31)27-17-41-18-27)36-25-10-26(15-34-14-25)38-16-22(13-35-38)28-12-29(30(33)8-20(28)3)32(40)37-23-6-7-23/h8,10,12-16,19,21,23-24,27,31,36H,5-7,9,11,17-18H2,1-4H3,(H,37,40).

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

5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide has a molecular weight of 560.72 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[5-[[2-butan-2-yl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 154999666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154999666 — identifiers, structure, computed properties (public domain)

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