4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide

C₄₀H₄₇F₃N₁₀O₂ — CID 91377759

About 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide

4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide (PubChem CID 91377759) has the molecular formula C₄₀H₄₇F₃N₁₀O₂ and a molecular weight of 756.88 g/mol. Its IUPAC name is 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide
• PubChem CID: 91377759
• Molecular Formula: C₄₀H₄₇F₃N₁₀O₂
• Molecular Weight: 756.88 g/mol
• Exact Mass: 756.38
• IUPAC Name: 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide
• SMILES: CC(C)(CC(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F)CN1CCC(C2CCN(CC(C)(C)CC(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1
• InChI: InChI=1S/C40H47F3N10O2/c1-39(2,15-31(54)46-37-33(42)35(48-50-37)27-13-24-7-5-6-8-30(24)45-18-27)22-52-11-9-25(20-52)26-10-12-53(21-26)23-40(3,4)16-32(55)47-38-34(43)36(49-51-38)28-14-29(41)19-44-17-28/h5-8,13-14,17-19,25-26H,9-12,15-16,20-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55)
• InChIKey: CYWDMIRQZNSEFJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.88
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide?

The IUPAC name of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide (CID 91377759) is 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide.

What is the SMILES notation for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide?

The canonical SMILES for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide is CC(C)(CC(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F)CN1CCC(C2CCN(CC(C)(C)CC(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1.

What is the InChIKey of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide?

The InChIKey is CYWDMIRQZNSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N10O2/c1-39(2,15-31(54)46-37-33(42)35(48-50-37)27-13-24-7-5-6-8-30(24)45-18-27)22-52-11-9-25(20-52)26-10-12-53(21-26)23-40(3,4)16-32(55)47-38-34(43)36(49-51-38)28-14-29(41)19-44-17-28/h5-8,13-14,17-19,25-26H,9-12,15-16,20-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55).

What are the key properties of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide?

4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide has a molecular weight of 756.88 g/mol, XLogP of 6.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 91377759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91377759 — identifiers, structure, computed properties (public domain)

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