N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid

C132H172F8N26O15S2 — CID 167647136

IUPACN-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(CN5CCNCC5)cn4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N2CCN(Cc3cnc(N4CC=C(c5cc(NC(=O)c6c[nH]c(=O)cc6C(F)(F)F)c(N6C[C@@H](C)N(C)[C@@H](C)C6)cc5F)CC4)nc3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C66H85F4N13O7S.C34H41F4N9O2.C32H46N4O6S/c1-41-36-82(37-42(2)78(41)7)54-31-52(67)49(29-53(54)76-61(88)50-35-71-57(86)30-51(50)66(68,69)70)46-20-22-81(23-21-46)64-73-33-45(34-74-64)38-79-24-26-80(27-25-79)58(87)15-13-11-9-8-10-12-14-56(85)77-60(65(4,5)6)63(90)83-39-48(84)28-55(83)62(89)72-32-44-16-18-47(19-17-44)59-43(3)75-40-91-59;1-21-18-47(19-22(2)44(21)3)30-14-28(35)25(12-29(30)43-32(49)26-17-40-31(48)13-27(26)34(36,37)38)24-4-8-46(9-5-24)33-41-15-23(16-42-33)20-45-10-6-39-7-11-45;1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h16-20,29-31,33-35,40-42,48,55,60,84H,8-15,21-28,32,36-39H2,1-7H3,(H,71,86)(H,72,89)(H,76,88)(H,77,85);4,12-17,21-22,39H,5-11,18-20H2,1-3H3,(H,40,48)(H,43,49);13-16,20,24-25,29,37H,5-12,17-19H2,1-4H3,(H,33,41)(H,35,38)(H,39,40)/t41-,42+,48-,55+,60-;21-,22+;24-,25+,29-/m1.1/s1
InChIKeyQASFXPVURFDHKA-ZIHBHIJASA-N
MW2579.11 g/mol
LogP16.64
Rot. Bonds44

About N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid

N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid (PubChem CID 167647136) has the molecular formula C132H172F8N26O15S2 and a molecular weight of 2579.11 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
PubChem CID167647136
Molecular FormulaC132H172F8N26O15S2
Molecular Weight2579.11 g/mol
Exact Mass2577.28
IUPAC NameN-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(CN5CCNCC5)cn4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N2CCN(Cc3cnc(N4CC=C(c5cc(NC(=O)c6c[nH]c(=O)cc6C(F)(F)F)c(N6C[C@@H](C)N(C)[C@@H](C)C6)cc5F)CC4)nc3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C66H85F4N13O7S.C34H41F4N9O2.C32H46N4O6S/c1-41-36-82(37-42(2)78(41)7)54-31-52(67)49(29-53(54)76-61(88)50-35-71-57(86)30-51(50)66(68,69)70)46-20-22-81(23-21-46)64-73-33-45(34-74-64)38-79-24-26-80(27-25-79)58(87)15-13-11-9-8-10-12-14-56(85)77-60(65(4,5)6)63(90)83-39-48(84)28-55(83)62(89)72-32-44-16-18-47(19-17-44)59-43(3)75-40-91-59;1-21-18-47(19-22(2)44(21)3)30-14-28(35)25(12-29(30)43-32(49)26-17-40-31(48)13-27(26)34(36,37)38)24-4-8-46(9-5-24)33-41-15-23(16-42-33)20-45-10-6-39-7-11-45;1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h16-20,29-31,33-35,40-42,48,55,60,84H,8-15,21-28,32,36-39H2,1-7H3,(H,71,86)(H,72,89)(H,76,88)(H,77,85);4,12-17,21-22,39H,5-11,18-20H2,1-3H3,(H,40,48)(H,43,49);13-16,20,24-25,29,37H,5-12,17-19H2,1-4H3,(H,33,41)(H,35,38)(H,39,40)/t41-,42+,48-,55+,60-;21-,22+;24-,25+,29-/m1.1/s1
InChIKeyQASFXPVURFDHKA-ZIHBHIJASA-N
XLogP16.64
TPSA494.30 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms183
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002579.11
LogP ≤ 516.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?
The IUPAC name of N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid (CID 167647136) is N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid.
What is the SMILES notation for N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?
The canonical SMILES for N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid is C[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(CN5CCNCC5)cn4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N2CCN(Cc3cnc(N4CC=C(c5cc(NC(=O)c6c[nH]c(=O)cc6C(F)(F)F)c(N6C[C@@H](C)N(C)[C@@H](C)C6)cc5F)CC4)nc3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?
The InChIKey is QASFXPVURFDHKA-ZIHBHIJASA-N. The full InChI is InChI=1S/C66H85F4N13O7S.C34H41F4N9O2.C32H46N4O6S/c1-41-36-82(37-42(2)78(41)7)54-31-52(67)49(29-53(54)76-61(88)50-35-71-57(86)30-51(50)66(68,69)70)46-20-22-81(23-21-46)64-73-33-45(34-74-64)38-79-24-26-80(27-25-79)58(87)15-13-11-9-8-10-12-14-56(85)77-60(65(4,5)6)63(90)83-39-48(84)28-55(83)62(89)72-32-44-16-18-47(19-17-44)59-43(3)75-40-91-59;1-21-18-47(19-22(2)44(21)3)30-14-28(35)25(12-29(30)43-32(49)26-17-40-31(48)13-27(26)34(36,37)38)24-4-8-46(9-5-24)33-41-15-23(16-42-33)20-45-10-6-39-7-11-45;1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h16-20,29-31,33-35,40-42,48,55,60,84H,8-15,21-28,32,36-39H2,1-7H3,(H,71,86)(H,72,89)(H,76,88)(H,77,85);4,12-17,21-22,39H,5-11,18-20H2,1-3H3,(H,40,48)(H,43,49);13-16,20,24-25,29,37H,5-12,17-19H2,1-4H3,(H,33,41)(H,35,38)(H,39,40)/t41-,42+,48-,55+,60-;21-,22+;24-,25+,29-/m1.1/s1.
What are the key properties of N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?
N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid has a molecular weight of 2579.11 g/mol, XLogP of 16.64, 44 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-[5-[[4-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-[1-[5-(piperazin-1-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid is sourced from PubChem (CID 167647136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).