2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide

C32H34F5N3O5 — CID 164990024

About 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide

2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide (PubChem CID 164990024) has the molecular formula C32H34F5N3O5 and a molecular weight of 635.63 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide
• PubChem CID: 164990024
• Molecular Formula: C32H34F5N3O5
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2CCCO3)C(C)=O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C32H34F5N3O5/c1-6-26(32(35,36)37)38-19-14-22(33)28(23(34)15-19)30(42)39-24(17(3)41)13-18-9-10-21(29-20(18)8-7-11-45-29)27-25(44-5)12-16(2)40(4)31(27)43/h9-10,12,14-15,24,26,38H,6-8,11,13H2,1-5H3,(H,39,42)/t24-,26+/m0/s1
• InChIKey: AXKMASBSAAWIKL-AZGAKELHSA-N
• XLogP: 5.66
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide?

The IUPAC name of 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide (CID 164990024) is 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide?

The canonical SMILES for 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2CCCO3)C(C)=O)c(F)c1)C(F)(F)F.

What is the InChIKey of 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide?

The InChIKey is AXKMASBSAAWIKL-AZGAKELHSA-N. The full InChI is InChI=1S/C32H34F5N3O5/c1-6-26(32(35,36)37)38-19-14-22(33)28(23(34)15-19)30(42)39-24(17(3)41)13-18-9-10-21(29-20(18)8-7-11-45-29)27-25(44-5)12-16(2)40(4)31(27)43/h9-10,12,14-15,24,26,38H,6-8,11,13H2,1-5H3,(H,39,42)/t24-,26+/m0/s1.

What are the key properties of 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide?

2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide has a molecular weight of 635.63 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide is sourced from PubChem (CID 164990024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).