4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide

C₃₈H₅₀F₂N₁₀O₂ — CID 91425517

About 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide

4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide (PubChem CID 91425517) has the molecular formula C₃₈H₅₀F₂N₁₀O₂ and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
• PubChem CID: 91425517
• Molecular Formula: C₃₈H₅₀F₂N₁₀O₂
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.41
• IUPAC Name: 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
• SMILES: Cc1ccc(-c2[nH]nc(NC(=O)C(C)(C)CCN3CCC(c4ccc(-c5[nH]nc(NC(=O)CC(C)CN6CCCCC6)c5F)cn4)CC3)c2F)cn1
• InChI: InChI=1S/C38H50F2N10O2/c1-24(23-50-15-6-5-7-16-50)20-30(51)43-35-31(39)34(45-47-35)28-10-11-29(42-22-28)26-12-17-49(18-13-26)19-14-38(3,4)37(52)44-36-32(40)33(46-48-36)27-9-8-25(2)41-21-27/h8-11,21-22,24,26H,5-7,12-20,23H2,1-4H3,(H2,43,45,47,51)(H2,44,46,48,52)
• InChIKey: AZJPEUIHFIPKRB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?

The IUPAC name of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide (CID 91425517) is 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide.

What is the SMILES notation for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?

The canonical SMILES for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide is Cc1ccc(-c2[nH]nc(NC(=O)C(C)(C)CCN3CCC(c4ccc(-c5[nH]nc(NC(=O)CC(C)CN6CCCCC6)c5F)cn4)CC3)c2F)cn1.

What is the InChIKey of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?

The InChIKey is AZJPEUIHFIPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N10O2/c1-24(23-50-15-6-5-7-16-50)20-30(51)43-35-31(39)34(45-47-35)28-10-11-29(42-22-28)26-12-17-49(18-13-26)19-14-38(3,4)37(52)44-36-32(40)33(46-48-36)27-9-8-25(2)41-21-27/h8-11,21-22,24,26H,5-7,12-20,23H2,1-4H3,(H2,43,45,47,51)(H2,44,46,48,52).

What are the key properties of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?

4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide has a molecular weight of 716.88 g/mol, XLogP of 6.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 91425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91425517 — identifiers, structure, computed properties (public domain)

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