N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C121H105F21N20O10 — CID 158870834

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158870834) has the molecular formula C121H105F21N20O10 and a molecular weight of 2398.26 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 158870834
• Molecular Formula: C121H105F21N20O10
• Molecular Weight: 2398.26 g/mol
• Exact Mass: 2396.80
• IUPAC Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32)ccc1F
• InChI: InChI=1S/C31H31F3N4O5.C30H24F6N6O2.C30H25F6N5O2.C30H25F6N5O/c1-31(2,3)43-30(42)38-16-21(39)15-26(38)29(41)37-25(12-17-10-19(32)14-20(33)11-17)27-22(6-5-9-36-27)18-7-8-24(34)23(13-18)28(40)35-4;1-37-29(44)20-7-15(2-3-22(20)33)21-11-38-13-39-27(21)23(6-14-4-17(31)10-18(32)5-14)40-25(43)12-42-24-9-16-8-19(16)26(24)28(41-42)30(34,35)36;1-37-29(43)22-13-17(7-8-23(22)33)20-5-3-9-38-27(20)24(12-16-10-18(31)14-19(32)11-16)39-26(42)15-41-25-6-2-4-21(25)28(40-41)30(34,35)36;1-16(37)23-12-19(6-7-24(23)33)22-3-2-8-38-29(22)25(11-17-9-20(31)13-21(32)10-17)39-28(42)15-41-26(18-4-5-18)14-27(40-41)30(34,35)36/h5-11,13-14,25-26H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);2-5,7,10-11,13,16,19,23H,6,8-9,12H2,1H3,(H,37,44)(H,40,43);3,5,7-11,13-14,24H,2,4,6,12,15H2,1H3,(H,37,43)(H,39,42);2-3,6-10,12-14,18,25H,1,4-5,11,15,37H2,(H,39,42)/t25-,26-;16?,19?,23-;24-;25-/m0000/s1
• InChIKey: JBUZNZRCRJVNHK-ONHRLONFSA-N
• XLogP: 21.02
• TPSA: 394.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.26
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158870834) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32)ccc1F.

What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is JBUZNZRCRJVNHK-ONHRLONFSA-N. The full InChI is InChI=1S/C31H31F3N4O5.C30H24F6N6O2.C30H25F6N5O2.C30H25F6N5O/c1-31(2,3)43-30(42)38-16-21(39)15-26(38)29(41)37-25(12-17-10-19(32)14-20(33)11-17)27-22(6-5-9-36-27)18-7-8-24(34)23(13-18)28(40)35-4;1-37-29(44)20-7-15(2-3-22(20)33)21-11-38-13-39-27(21)23(6-14-4-17(31)10-18(32)5-14)40-25(43)12-42-24-9-16-8-19(16)26(24)28(41-42)30(34,35)36;1-37-29(43)22-13-17(7-8-23(22)33)20-5-3-9-38-27(20)24(12-16-10-18(31)14-19(32)11-16)39-26(42)15-41-25-6-2-4-21(25)28(40-41)30(34,35)36;1-16(37)23-12-19(6-7-24(23)33)22-3-2-8-38-29(22)25(11-17-9-20(31)13-21(32)10-17)39-28(42)15-41-26(18-4-5-18)14-27(40-41)30(34,35)36/h5-11,13-14,25-26H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);2-5,7,10-11,13,16,19,23H,6,8-9,12H2,1H3,(H,37,44)(H,40,43);3,5,7-11,13-14,24H,2,4,6,12,15H2,1H3,(H,37,43)(H,39,42);2-3,6-10,12-14,18,25H,1,4-5,11,15,37H2,(H,39,42)/t25-,26-;16?,19?,23-;24-;25-/m0000/s1.

What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2398.26 g/mol, XLogP of 21.02, 32 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158870834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).