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

IUPAC5-[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
SMILESCc1cc(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
InChIInChI=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)
InChIKeyULDRQIBIGIOUJT-UHFFFAOYSA-N
MW760.78 g/mol
LogP6.92
Rot. Bonds11

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 Name5-[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 CID139302655
Molecular FormulaC38H42F6N6O4
Molecular Weight760.78 g/mol
Exact Mass760.32
IUPAC Name5-[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
SMILESCc1cc(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
InChIInChI=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)
InChIKeyULDRQIBIGIOUJT-UHFFFAOYSA-N
XLogP6.92
TPSA126.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).