tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide

C128H118F18N16O13 — CID 157375679

About tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide

tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide (PubChem CID 157375679) has the molecular formula C128H118F18N16O13 and a molecular weight of 2430.41 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide
• PubChem CID: 157375679
• Molecular Formula: C128H118F18N16O13
• Molecular Weight: 2430.41 g/mol
• Exact Mass: 2428.88
• IUPAC Name: tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2=CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=O)OC(C)(C)C)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C33H28F6N4O2.C32H23F6N5O.C32H34F3N3O5.C31H33F3N4O5/c1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;33-20-7-16(8-21(34)11-20)9-25(28-23(13-39-15-40-28)19-6-5-17-3-1-2-4-18(17)10-19)41-26(44)14-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38;1-32(2,3)43-31(42)38-17-23(39)16-27(38)28(40)14-20(10-18-11-21(33)15-22(34)12-18)29-24(6-5-9-37-29)19-7-8-26(35)25(13-19)30(41)36-4;1-31(2,3)43-30(41)38-10-11-42-17-26(38)29(40)37-25(14-18-12-20(32)16-21(33)13-18)27-22(6-5-9-36-27)19-7-8-24(34)23(15-19)28(39)35-4/h4-5,7-10,12-13,15-17,22H,2-3,6,11,14,18H2,1H3,(H,40,45);1-8,10-11,13,15,22,24-25,31H,9,12,14H2,(H,41,44);5-9,11-13,15,20,23,27,39H,10,14,16-17H2,1-4H3,(H,36,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40)/t22-;22?,24?,25-;20-,23-,27+;25-,26+/m1010/s1
• InChIKey: BKHLTYNKONPMIK-ZPXKNISUSA-N
• XLogP: 24.05
• TPSA: 368.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.41
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide?

The IUPAC name of tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide (CID 157375679) is tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide?

The canonical SMILES for tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2=CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=O)OC(C)(C)C)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2ccccc2c1.

What is the InChIKey of tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide?

The InChIKey is BKHLTYNKONPMIK-ZPXKNISUSA-N. The full InChI is InChI=1S/C33H28F6N4O2.C32H23F6N5O.C32H34F3N3O5.C31H33F3N4O5/c1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;33-20-7-16(8-21(34)11-20)9-25(28-23(13-39-15-40-28)19-6-5-17-3-1-2-4-18(17)10-19)41-26(44)14-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38;1-32(2,3)43-31(42)38-17-23(39)16-27(38)28(40)14-20(10-18-11-21(33)15-22(34)12-18)29-24(6-5-9-37-29)19-7-8-26(35)25(13-19)30(41)36-4;1-31(2,3)43-30(41)38-10-11-42-17-26(38)29(40)37-25(14-18-12-20(32)16-21(33)13-18)27-22(6-5-9-36-27)19-7-8-24(34)23(15-19)28(39)35-4/h4-5,7-10,12-13,15-17,22H,2-3,6,11,14,18H2,1H3,(H,40,45);1-8,10-11,13,15,22,24-25,31H,9,12,14H2,(H,41,44);5-9,11-13,15,20,23,27,39H,10,14,16-17H2,1-4H3,(H,36,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40)/t22-;22?,24?,25-;20-,23-,27+;25-,26+/m1010/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide?

tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide has a molecular weight of 2430.41 g/mol, XLogP of 24.05, 33 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(3R)-4-(3,5-difluorophenyl)-3-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]butanoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-naphthalen-2-ylpyrimidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 157375679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).