(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C133H121F15N20O10 — CID 159143571

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 159143571) has the molecular formula C133H121F15N20O10 and a molecular weight of 2444.53 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 159143571
• Molecular Formula: C133H121F15N20O10
• Molecular Weight: 2444.53 g/mol
• Exact Mass: 2442.93
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1.Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C37H33F5N6O3.C36H33F3N6O2.C30H26F5N5O3.C30H29F2N3O2/c1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-22(40)31-18-24(9-10-32(31)39)29-7-4-11-43-35(29)25(14-23-15-26(37)19-27(38)16-23)17-28(46)20-45-33-8-3-2-6-30(33)36(44-45)47-21-34-41-12-5-13-42-34;1-36-29(42)19-5-2-4-18(13-19)22-6-3-8-37-27(22)24(12-17-10-20(31)14-21(32)11-17)38-26(41)15-40-25-16-43-9-7-23(25)28(39-40)30(33,34)35;1-19-8-10-21(11-9-19)26-6-4-12-33-29(26)22(13-20-14-23(31)17-24(32)15-20)16-25(36)18-35-28-7-3-2-5-27(28)30(37)34-35/h4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);4-5,7,9-13,15-16,18-19,25H,1-3,6,8,14,17,20-21,40H2;2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41);4,6,8-12,14-15,17,22H,2-3,5,7,13,16,18H2,1H3,(H,34,37)/t32-;25-;24-;22-/m0101/s1
• InChIKey: KIKAFAZFVFIVOQ-IKKICQSZSA-N
• XLogP: 23.35
• TPSA: 385.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.53
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 159143571) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1.Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)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-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is KIKAFAZFVFIVOQ-IKKICQSZSA-N. The full InChI is InChI=1S/C37H33F5N6O3.C36H33F3N6O2.C30H26F5N5O3.C30H29F2N3O2/c1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-22(40)31-18-24(9-10-32(31)39)29-7-4-11-43-35(29)25(14-23-15-26(37)19-27(38)16-23)17-28(46)20-45-33-8-3-2-6-30(33)36(44-45)47-21-34-41-12-5-13-42-34;1-36-29(42)19-5-2-4-18(13-19)22-6-3-8-37-27(22)24(12-17-10-20(31)14-21(32)11-17)38-26(41)15-40-25-16-43-9-7-23(25)28(39-40)30(33,34)35;1-19-8-10-21(11-9-19)26-6-4-12-33-29(26)22(13-20-14-23(31)17-24(32)15-20)16-25(36)18-35-28-7-3-2-5-27(28)30(37)34-35/h4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);4-5,7,9-13,15-16,18-19,25H,1-3,6,8,14,17,20-21,40H2;2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41);4,6,8-12,14-15,17,22H,2-3,5,7,13,16,18H2,1H3,(H,34,37)/t32-;25-;24-;22-/m0101/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 2444.53 g/mol, XLogP of 23.35, 40 rotatable bonds, 6 hydrogen bond donors, and 25 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-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 159143571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).