N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride

C30H29ClF5N3O3 — CID 25206442

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride (PubChem CID 25206442) has the molecular formula C30H29ClF5N3O3 and a molecular weight of 610.02 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride
• PubChem CID: 25206442
• Molecular Formula: C30H29ClF5N3O3
• Molecular Weight: 610.02 g/mol
• Exact Mass: 609.18
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride
• SMILES: Cl.O=C1NCCc2c1cccc2C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H28F5N3O3.ClH/c31-20-11-17(12-21(32)15-20)13-25(38-28(41)24-6-2-5-23-22(24)7-10-36-27(23)40)26(39)16-37-29(8-9-29)18-3-1-4-19(14-18)30(33,34)35;/h1-6,11-12,14-15,25-26,37,39H,7-10,13,16H2,(H,36,40)(H,38,41);1H/t25-,26+;/m0./s1
• InChIKey: ZNHWQFZXENXRMG-ZDGKEXRSSA-N
• XLogP: 4.67
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride (CID 25206442) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride is Cl.O=C1NCCc2c1cccc2C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride?

The InChIKey is ZNHWQFZXENXRMG-ZDGKEXRSSA-N. The full InChI is InChI=1S/C30H28F5N3O3.ClH/c31-20-11-17(12-21(32)15-20)13-25(38-28(41)24-6-2-5-23-22(24)7-10-36-27(23)40)26(39)16-37-29(8-9-29)18-3-1-4-19(14-18)30(33,34)35;/h1-6,11-12,14-15,25-26,37,39H,7-10,13,16H2,(H,36,40)(H,38,41);1H/t25-,26+;/m0./s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride has a molecular weight of 610.02 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride is sourced from PubChem (CID 25206442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).