Question 1

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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?

Accepted Answer

The IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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 159022625) is tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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.

Question 2

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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?

Accepted Answer

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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 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]2C[C@@H](O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=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.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2ccccc2c1.

Question 3

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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?

Accepted Answer

The InChIKey is JTWSNFXUAASNCB-RNSCRLMQSA-N. The full InChI is InChI=1S/C32H23F6N5O.2C31H33F3N4O5.C30H24F6N6O2.C30H25F6N5O2/c33-20-7-16(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;1-31(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;1-31(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;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/h1-8,10-11,13,15,22,24-25,31H,9,12,14H2,(H,41,44);5-11,13-14,21,25-26,39H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40);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)/t22?,24?,25-;21-,25+,26+;25-,26+;16?,19?,23-;24-/m01000/s1.

Question 4

What are the key properties of tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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?

Accepted Answer

tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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 3020.90 g/mol, XLogP of 26.10, 38 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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 159022625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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	159022625
Molecular Formula	C154H138F24N24O15
Molecular Weight	3020.90 g/mol
Exact Mass	3019.04
IUPAC Name	tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-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;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;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	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]2C[C@@H](O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=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.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2ccccc2c1
InChI	InChI=1S/C32H23F6N5O.2C31H33F3N4O5.C30H24F6N6O2.C30H25F6N5O2/c33-20-7-16(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;1-31(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;1-31(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;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/h1-8,10-11,13,15,22,24-25,31H,9,12,14H2,(H,41,44);5-11,13-14,21,25-26,39H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40);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)/t22?,24?,25-;21-,25+,26+;25-,26+;16?,19?,23-;24-/m01000/s1
InChIKey	JTWSNFXUAASNCB-RNSCRLMQSA-N
XLogP	26.10
TPSA	494.13 Å²
H-Bond Donors	10
H-Bond Acceptors	28
Rotatable Bonds	38
Heavy Atoms	217
Complexity	—

Rule	Value
MW ≤ 500	3020.90
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions