(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate

C103H103F15N12O8 — CID 162216036

About (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate

(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate (PubChem CID 162216036) has the molecular formula C103H103F15N12O8 and a molecular weight of 1922.00 g/mol. Its IUPAC name is (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate
• PubChem CID: 162216036
• Molecular Formula: C103H103F15N12O8
• Molecular Weight: 1922.00 g/mol
• Exact Mass: 1920.78
• IUPAC Name: (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate
• SMILES: CN(C)CCCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c1.CN(C)CCN.COC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)O)c1)Cn1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C36H37F5N4O2.C32H28F5N3O3.C31H26F5N3O3.C4H12N2/c1-44(2)15-7-13-33(47)25-9-5-8-24(19-25)30-11-6-14-42-34(30)26(16-23-17-27(37)21-28(38)18-23)20-29(46)22-45-32-12-4-3-10-31(32)35(43-45)36(39,40)41;1-43-31(42)21-7-4-6-20(15-21)26-9-5-11-38-29(26)22(12-19-13-23(33)17-24(34)14-19)16-25(41)18-40-28-10-3-2-8-27(28)30(39-40)32(35,36)37;32-22-12-18(13-23(33)16-22)11-21(28-25(8-4-10-37-28)19-5-3-6-20(14-19)30(41)42)15-24(40)17-39-27-9-2-1-7-26(27)29(38-39)31(34,35)36;1-6(2)4-3-5/h5-6,8-9,11,14,17-19,21,26H,3-4,7,10,12-13,15-16,20,22H2,1-2H3;4-7,9,11,13-15,17,22H,2-3,8,10,12,16,18H2,1H3;3-6,8,10,12-14,16,21H,1-2,7,9,11,15,17H2,(H,41,42);3-5H2,1-2H3/t26-;22-;21-;/m111./s1
• InChIKey: ZTMBYXDFOCUGQY-MVAOIOIQSA-N
• XLogP: 20.84
• TPSA: 256.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.00
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate?

The IUPAC name of (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate (CID 162216036) is (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate.

What is the SMILES notation for (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate?

The canonical SMILES for (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate is CN(C)CCCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c1.CN(C)CCN.COC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)O)c1)Cn1nc(C(F)(F)F)c2c1CCCC2.

What is the InChIKey of (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate?

The InChIKey is ZTMBYXDFOCUGQY-MVAOIOIQSA-N. The full InChI is InChI=1S/C36H37F5N4O2.C32H28F5N3O3.C31H26F5N3O3.C4H12N2/c1-44(2)15-7-13-33(47)25-9-5-8-24(19-25)30-11-6-14-42-34(30)26(16-23-17-27(37)21-28(38)18-23)20-29(46)22-45-32-12-4-3-10-31(32)35(43-45)36(39,40)41;1-43-31(42)21-7-4-6-20(15-21)26-9-5-11-38-29(26)22(12-19-13-23(33)17-24(34)14-19)16-25(41)18-40-28-10-3-2-8-27(28)30(39-40)32(35,36)37;32-22-12-18(13-23(33)16-22)11-21(28-25(8-4-10-37-28)19-5-3-6-20(14-19)30(41)42)15-24(40)17-39-27-9-2-1-7-26(27)29(38-39)31(34,35)36;1-6(2)4-3-5/h5-6,8-9,11,14,17-19,21,26H,3-4,7,10,12-13,15-16,20,22H2,1-2H3;4-7,9,11,13-15,17,22H,2-3,8,10,12,16,18H2,1H3;3-6,8,10,12-14,16,21H,1-2,7,9,11,15,17H2,(H,41,42);3-5H2,1-2H3/t26-;22-;21-;/m111./s1.

What are the key properties of (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate?

(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate has a molecular weight of 1922.00 g/mol, XLogP of 20.84, 33 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate is sourced from PubChem (CID 162216036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).