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

C₄₀H₄₇F₃N₁₀O₂ — CID 91247642

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

4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide (PubChem CID 91247642) 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]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
• PubChem CID: 91247642
• 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]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
• SMILES: CC(C)(CCN1CCC(C2CCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F
• InChI: InChI=1S/C40H47F3N10O2/c1-39(2,37(54)46-35-31(42)33(48-50-35)27-17-24-7-5-6-8-30(24)45-20-27)11-15-52-13-9-25(22-52)26-10-14-53(23-26)16-12-40(3,4)38(55)47-36-32(43)34(49-51-36)28-18-29(41)21-44-19-28/h5-8,17-21,25-26H,9-16,22-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55)
• InChIKey: URYVUTHJFCPYED-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]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide?

The IUPAC name of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide (CID 91247642) is 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide.

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

The canonical SMILES for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide is CC(C)(CCN1CCC(C2CCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F.

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

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

4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-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]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 91247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91247642 — identifiers, structure, computed properties (public domain)

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