(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

C93H78F14N12O5 — CID 162185451

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (PubChem CID 162185451) has the molecular formula C93H78F14N12O5 and a molecular weight of 1709.70 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
• PubChem CID: 162185451
• Molecular Formula: C93H78F14N12O5
• Molecular Weight: 1709.70 g/mol
• Exact Mass: 1708.60
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C32H28F6N4O2.C32H26F6N4O2.C29H24F2N4O/c2*1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38;1-18-6-8-20(9-7-18)28-29(33-11-10-32-28)21(12-19-13-22(30)16-23(31)14-19)15-24(36)17-27-25-4-2-3-5-26(25)34-35-27/h2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2;2-4,6,8,10-11,13-14,20H,1,5,7,9,12,15-16,39H2;2-11,13-14,16,21H,12,15,17H2,1H3,(H,34,35)/t20-,23?;20-;/m11./s1
• InChIKey: ZPPFMYQICBGHGF-OXJDKFKSSA-N
• XLogP: 18.63
• TPSA: 256.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.70
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (CID 162185451) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The InChIKey is ZPPFMYQICBGHGF-OXJDKFKSSA-N. The full InChI is InChI=1S/C32H28F6N4O2.C32H26F6N4O2.C29H24F2N4O/c2*1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38;1-18-6-8-20(9-7-18)28-29(33-11-10-32-28)21(12-19-13-22(30)16-23(31)14-19)15-24(36)17-27-25-4-2-3-5-26(25)34-35-27/h2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2;2-4,6,8,10-11,13-14,20H,1,5,7,9,12,15-16,39H2;2-11,13-14,16,21H,12,15,17H2,1H3,(H,34,35)/t20-,23?;20-;/m11./s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one has a molecular weight of 1709.70 g/mol, XLogP of 18.63, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one;5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is sourced from PubChem (CID 162185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).