tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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

C134H126F15N19O13 — CID 159128537

IUPACtert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)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](Cc2cc(F)cc(F)c2)NC(=O)Cn2[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C38H39F3N4O5.C37H33F5N6O3.C30H26F5N5O3.C29H28F2N4O2/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(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;1-36-29(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;1-18-8-10-20(11-9-18)23-6-4-12-32-28(23)25(15-19-13-21(30)16-22(31)14-19)33-27(36)17-35-26-7-3-2-5-24(26)29(37)34-35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41);4,6,8-14,16,25H,2-3,5,7,15,17H2,1H3,(H,33,36)(H,34,37)/t28-,32+,33+;32-;24-;25-/m1000/s1
InChIKeyKGOXFTBMPGGBPU-CAKWSQCRSA-N
MW2495.57 g/mol
LogP22.46
Rot. Bonds37

About tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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

tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 159128537) has the molecular formula C134H126F15N19O13 and a molecular weight of 2495.57 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 Nametert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 CID159128537
Molecular FormulaC134H126F15N19O13
Molecular Weight2495.57 g/mol
Exact Mass2493.95
IUPAC Nametert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)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](Cc2cc(F)cc(F)c2)NC(=O)Cn2[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C38H39F3N4O5.C37H33F5N6O3.C30H26F5N5O3.C29H28F2N4O2/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(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;1-36-29(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;1-18-8-10-20(11-9-18)23-6-4-12-32-28(23)25(15-19-13-21(30)16-22(31)14-19)33-27(36)17-35-26-7-3-2-5-24(26)29(37)34-35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41);4,6,8-14,16,25H,2-3,5,7,15,17H2,1H3,(H,33,36)(H,34,37)/t28-,32+,33+;32-;24-;25-/m1000/s1
InChIKeyKGOXFTBMPGGBPU-CAKWSQCRSA-N
XLogP22.46
TPSA398.81 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002495.57
LogP ≤ 522.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162629
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 90162431
5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162439
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4R)-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4S)-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4S)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157196442
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide
CID 71204408
N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
CID 135215924
tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86719808
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123268674
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719843
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187508
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162808
N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 90162802

Frequently Asked Questions

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-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 159128537) is tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)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](Cc2cc(F)cc(F)c2)NC(=O)Cn2[nH]c(=O)c3c2CCCC3)cc1.
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-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 KGOXFTBMPGGBPU-CAKWSQCRSA-N. The full InChI is InChI=1S/C38H39F3N4O5.C37H33F5N6O3.C30H26F5N5O3.C29H28F2N4O2/c1-38(2,3)50-37(48)45-21-28(49-22-23-9-6-5-7-10-23)20-33(45)36(47)44-32(17-24-15-26(39)19-27(40)16-24)34-29(11-8-14-43-34)25-12-13-31(41)30(18-25)35(46)42-4;1-43-36(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;1-36-29(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;1-18-8-10-20(11-9-18)23-6-4-12-32-28(23)25(15-19-13-21(30)16-22(31)14-19)33-27(36)17-35-26-7-3-2-5-24(26)29(37)34-35/h5-16,18-19,28,32-33H,17,20-22H2,1-4H3,(H,42,46)(H,44,47);4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,36,42)(H,38,41);4,6,8-14,16,25H,2-3,5,7,15,17H2,1H3,(H,33,36)(H,34,37)/t28-,32+,33+;32-;24-;25-/m1000/s1.
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-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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?
tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 2495.57 g/mol, XLogP of 22.46, 37 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
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-phenylmethoxypyrrolidine-1-carboxylate;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;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;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 159128537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).