N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide

C38H45F5N4O5S — CID 74428757

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (PubChem CID 74428757) has the molecular formula C38H45F5N4O5S and a molecular weight of 764.86 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
• PubChem CID: 74428757
• Molecular Formula: C38H45F5N4O5S
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.30
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
• SMILES: CCCC(CCC)N1CCc2c(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(NS(C)(=O)=O)cc2C1=O
• InChI: InChI=1S/C38H45F5N4O5S/c1-4-7-29(8-5-2)47-14-11-30-31(20-28(46-53(3,51)52)21-32(30)36(47)50)35(49)45-33(17-23-15-26(39)19-27(40)16-23)34(48)22-44-37(12-13-37)24-9-6-10-25(18-24)38(41,42)43/h6,9-10,15-16,18-21,29,33-34,44,46,48H,4-5,7-8,11-14,17,22H2,1-3H3,(H,45,49)
• InChIKey: IVYXITRIECNBCK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (CID 74428757) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is CCCC(CCC)N1CCc2c(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(NS(C)(=O)=O)cc2C1=O.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?

The InChIKey is IVYXITRIECNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F5N4O5S/c1-4-7-29(8-5-2)47-14-11-30-31(20-28(46-53(3,51)52)21-32(30)36(47)50)35(49)45-33(17-23-15-26(39)19-27(40)16-23)34(48)22-44-37(12-13-37)24-9-6-10-25(18-24)38(41,42)43/h6,9-10,15-16,18-21,29,33-34,44,46,48H,4-5,7-8,11-14,17,22H2,1-3H3,(H,45,49).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide has a molecular weight of 764.86 g/mol, XLogP of 6.30, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 74428757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).