5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide

C₃₈H₄₂F₆N₆O₄ — CID 139302655

About 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide

5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 139302655) has the molecular formula C₃₈H₄₂F₆N₆O₄ and a molecular weight of 760.78 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 139302655
• Molecular Formula: C₃₈H₄₂F₆N₆O₄
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.32
• IUPAC Name: 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC(C)Cc3cc(NC(=O)c4cc(C(F)(F)C(=O)NC(C)(C)C)n(C)c4C)cc(C)c3F)n(C)c2)ccc1F
• InChI: InChI=1S/C38H42F6N6O4/c1-19-12-25(10-11-28(19)39)46-32(51)24-16-29(49(8)18-24)37(41,42)34(53)45-21(3)14-23-15-26(13-20(2)31(23)40)47-33(52)27-17-30(50(9)22(27)4)38(43,44)35(54)48-36(5,6)7/h10-13,15-18,21H,14H2,1-9H3,(H,45,53)(H,46,51)(H,47,52)(H,48,54)
• InChIKey: ULDRQIBIGIOUJT-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 126.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide (CID 139302655) is 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC(C)Cc3cc(NC(=O)c4cc(C(F)(F)C(=O)NC(C)(C)C)n(C)c4C)cc(C)c3F)n(C)c2)ccc1F.

What is the InChIKey of 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is ULDRQIBIGIOUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F6N6O4/c1-19-12-25(10-11-28(19)39)46-32(51)24-16-29(49(8)18-24)37(41,42)34(53)45-21(3)14-23-15-26(13-20(2)31(23)40)47-33(52)27-17-30(50(9)22(27)4)38(43,44)35(54)48-36(5,6)7/h10-13,15-18,21H,14H2,1-9H3,(H,45,53)(H,46,51)(H,47,52)(H,48,54).

What are the key properties of 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide?

5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 760.78 g/mol, XLogP of 6.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-[3-[2-[[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]amino]propyl]-4-fluoro-5-methylphenyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 139302655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139302655 — identifiers, structure, computed properties (public domain)

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