(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C124H102ClF18N15O6 — CID 158389923

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158389923) has the molecular formula C124H102ClF18N15O6 and a molecular weight of 2275.70 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 158389923
• Molecular Formula: C124H102ClF18N15O6
• Molecular Weight: 2275.70 g/mol
• Exact Mass: 2273.75
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(C)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ccc3ccc(Cl)cc32)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CN)cc23)cc1
• InChI: InChI=1S/C32H25ClF3N3O2.C31H24F6N4O2.C31H28F2N4O.C30H25F7N4O/c1-37-32(41)28-15-21(5-7-29(28)36)27-3-2-9-38-31(27)22(11-19-12-24(34)17-25(35)13-19)14-26(40)18-39-10-8-20-4-6-23(33)16-30(20)39;1-16(38)24-13-18(4-5-25(24)34)23-3-2-8-39-29(23)19(9-17-10-20(32)14-21(33)11-17)12-22(42)15-41-26-6-7-27(43)28(26)30(40-41)31(35,36)37;1-19-4-7-22(8-5-19)26-3-2-10-35-31(26)29(14-21-11-24(32)16-25(33)12-21)37-30(38)15-23-18-36-28-9-6-20(17-34)13-27(23)28;1-15-26(29(34)35)40-41(28(15)30(36)37)14-22(42)11-19(8-17-9-20(31)13-21(32)10-17)27-23(4-3-7-39-27)18-5-6-25(33)24(12-18)16(2)38/h2-10,12-13,15-17,22H,11,14,18H2,1H3,(H,37,41);2-5,8,10-11,13-14,19H,1,6-7,9,12,15,38H2;2-13,16,18,29,36H,14-15,17,34H2,1H3,(H,37,38);3-7,9-10,12-13,19,29-30H,2,8,11,14,38H2,1H3/t22-;19-;29-;19-/m1101/s1
• InChIKey: GWVFGRWKVDIEOV-NORMNQCESA-N
• XLogP: 26.92
• TPSA: 312.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.70
LogP ≤ 5	26.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158389923) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(C)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ccc3ccc(Cl)cc32)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CN)cc23)cc1.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is GWVFGRWKVDIEOV-NORMNQCESA-N. The full InChI is InChI=1S/C32H25ClF3N3O2.C31H24F6N4O2.C31H28F2N4O.C30H25F7N4O/c1-37-32(41)28-15-21(5-7-29(28)36)27-3-2-9-38-31(27)22(11-19-12-24(34)17-25(35)13-19)14-26(40)18-39-10-8-20-4-6-23(33)16-30(20)39;1-16(38)24-13-18(4-5-25(24)34)23-3-2-8-39-29(23)19(9-17-10-20(32)14-21(33)11-17)12-22(42)15-41-26-6-7-27(43)28(26)30(40-41)31(35,36)37;1-19-4-7-22(8-5-19)26-3-2-10-35-31(26)29(14-21-11-24(32)16-25(33)12-21)37-30(38)15-23-18-36-28-9-6-20(17-34)13-27(23)28;1-15-26(29(34)35)40-41(28(15)30(36)37)14-22(42)11-19(8-17-9-20(31)13-21(32)10-17)27-23(4-3-7-39-27)18-5-6-25(33)24(12-18)16(2)38/h2-10,12-13,15-17,22H,11,14,18H2,1H3,(H,37,41);2-5,8,10-11,13-14,19H,1,6-7,9,12,15,38H2;2-13,16,18,29,36H,14-15,17,34H2,1H3,(H,37,38);3-7,9-10,12-13,19,29-30H,2,8,11,14,38H2,1H3/t22-;19-;29-;19-/m1101/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2275.70 g/mol, XLogP of 26.92, 37 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(2R)-5-(6-chloroindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158389923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).