(5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one

C35H35ClF6N8O5S — CID 157374033

About (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one

(5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one (PubChem CID 157374033) has the molecular formula C35H35ClF6N8O5S and a molecular weight of 829.22 g/mol. Its IUPAC name is (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one
• PubChem CID: 157374033
• Molecular Formula: C35H35ClF6N8O5S
• Molecular Weight: 829.22 g/mol
• Exact Mass: 828.20
• IUPAC Name: (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2F)N=C(N)N([C@H](OCC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C35H35ClF6N8O5S/c1-32(2,3)17-34(23-7-5-19(11-25(23)37)21-14-45-48(15-21)56(4,53)54)30(52)49(31(43)47-34)29(55-16-22(51)13-33(9-10-33)35(40,41)42)20-6-8-24(36)26(12-20)50-28(27(38)39)44-18-46-50/h5-8,11-12,14-15,18,27,29H,9-10,13,16-17H2,1-4H3,(H2,43,47)/t29-,34-/m1/s1
• InChIKey: BKCLRZPEVCGRRU-ANHUGMMASA-N
• XLogP: 6.47
• TPSA: 167.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one?

The IUPAC name of (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one (CID 157374033) is (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one?

The canonical SMILES for (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one is CC(C)(C)C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2F)N=C(N)N([C@H](OCC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one?

The InChIKey is BKCLRZPEVCGRRU-ANHUGMMASA-N. The full InChI is InChI=1S/C35H35ClF6N8O5S/c1-32(2,3)17-34(23-7-5-19(11-25(23)37)21-14-45-48(15-21)56(4,53)54)30(52)49(31(43)47-34)29(55-16-22(51)13-33(9-10-33)35(40,41)42)20-6-8-24(36)26(12-20)50-28(27(38)39)44-18-46-50/h5-8,11-12,14-15,18,27,29H,9-10,13,16-17H2,1-4H3,(H2,43,47)/t29-,34-/m1/s1.

What are the key properties of (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one?

(5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one has a molecular weight of 829.22 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-3-[(R)-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-[2-oxo-3-[1-(trifluoromethyl)cyclopropyl]propoxy]methyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylsulfonylpyrazol-4-yl)phenyl]imidazol-4-one is sourced from PubChem (CID 157374033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).