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

C44H45F5N4O3 — CID 25206778

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

7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (PubChem CID 25206778) has the molecular formula C44H45F5N4O3 and a molecular weight of 772.86 g/mol. Its IUPAC name is 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.

Molecular Properties

• Compound Name: 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
• PubChem CID: 25206778
• Molecular Formula: C44H45F5N4O3
• Molecular Weight: 772.86 g/mol
• Exact Mass: 772.34
• IUPAC Name: 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
• SMILES: CCCC(CCC)N1CCc2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(-c3ccccc3C#N)cc2C1=O
• InChI: InChI=1S/C44H45F5N4O3/c1-3-8-34(9-4-2)53-17-14-36-37(21-29(22-38(36)42(53)56)35-13-6-5-10-28(35)25-50)41(55)52-39(20-27-18-32(45)24-33(46)19-27)40(54)26-51-43(15-16-43)30-11-7-12-31(23-30)44(47,48)49/h5-7,10-13,18-19,21-24,34,39-40,51,54H,3-4,8-9,14-17,20,26H2,1-2H3,(H,52,55)/t39-,40+/m0/s1
• InChIKey: ZJRIPNQHLBHWKU-IOLBBIBUSA-N
• XLogP: 8.47
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.86
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (CID 25206778) is 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.

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

The canonical SMILES for 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is CCCC(CCC)N1CCc2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(-c3ccccc3C#N)cc2C1=O.

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

The InChIKey is ZJRIPNQHLBHWKU-IOLBBIBUSA-N. The full InChI is InChI=1S/C44H45F5N4O3/c1-3-8-34(9-4-2)53-17-14-36-37(21-29(22-38(36)42(53)56)35-13-6-5-10-28(35)25-50)41(55)52-39(20-27-18-32(45)24-33(46)19-27)40(54)26-51-43(15-16-43)30-11-7-12-31(23-30)44(47,48)49/h5-7,10-13,18-19,21-24,34,39-40,51,54H,3-4,8-9,14-17,20,26H2,1-2H3,(H,52,55)/t39-,40+/m0/s1.

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

7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide has a molecular weight of 772.86 g/mol, XLogP of 8.47, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 25206778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).