4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid

C125H155F10N17O13S2 — CID 167594043

About 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid

4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid (PubChem CID 167594043) has the molecular formula C125H155F10N17O13S2 and a molecular weight of 2357.83 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid
• PubChem CID: 167594043
• Molecular Formula: C125H155F10N17O13S2
• Molecular Weight: 2357.83 g/mol
• Exact Mass: 2356.13
• IUPAC Name: 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCCCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCC(=O)N2CCN(c3ncc(-c4cc(NC(=O)c5ccc(F)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C62H76F5N9O6S.C33H46N2O6S.C30H33F5N6O/c1-38-34-75(35-39(2)72(38)7)53-31-51(64)48(30-52(53)71-58(81)47-21-20-44(63)27-49(47)62(65,66)67)43-32-68-60(69-33-43)74-25-23-73(24-26-74)56(80)14-12-10-8-9-11-13-45(77)28-50(61(4,5)6)59(82)76-36-46(78)29-54(76)55(79)22-17-41-15-18-42(19-16-41)57-40(3)70-37-83-57;1-22-31(42-21-34-22)24-15-12-23(13-16-24)14-17-29(38)28-19-26(37)20-35(28)32(41)27(33(2,3)4)18-25(36)10-8-6-5-7-9-11-30(39)40;1-18-16-41(17-19(2)39(18)3)27-13-25(32)23(20-14-36-29(37-15-20)40-9-5-4-6-10-40)12-26(27)38-28(42)22-8-7-21(31)11-24(22)30(33,34)35/h15-16,18-21,27,30-33,37-39,46,50,54,78H,8-14,17,22-26,28-29,34-36H2,1-7H3,(H,71,81);12-13,15-16,21,26-28,37H,5-11,14,17-20H2,1-4H3,(H,39,40);7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,38,42)/t38-,39+,46-,50-,54+;26-,27-,28+;18-,19+/m11./s1
• InChIKey: IUUCINWDMYCHHM-WDBIPWLESA-N
• XLogP: 23.05
• TPSA: 361.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2357.83
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

The IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid (CID 167594043) is 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid.

What is the SMILES notation for 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

The canonical SMILES for 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCCCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCC(=O)N2CCN(c3ncc(-c4cc(NC(=O)c5ccc(F)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

The InChIKey is IUUCINWDMYCHHM-WDBIPWLESA-N. The full InChI is InChI=1S/C62H76F5N9O6S.C33H46N2O6S.C30H33F5N6O/c1-38-34-75(35-39(2)72(38)7)53-31-51(64)48(30-52(53)71-58(81)47-21-20-44(63)27-49(47)62(65,66)67)43-32-68-60(69-33-43)74-25-23-73(24-26-74)56(80)14-12-10-8-9-11-13-45(77)28-50(61(4,5)6)59(82)76-36-46(78)29-54(76)55(79)22-17-41-15-18-42(19-16-41)57-40(3)70-37-83-57;1-22-31(42-21-34-22)24-15-12-23(13-16-24)14-17-29(38)28-19-26(37)20-35(28)32(41)27(33(2,3)4)18-25(36)10-8-6-5-7-9-11-30(39)40;1-18-16-41(17-19(2)39(18)3)27-13-25(32)23(20-14-36-29(37-15-20)40-9-5-4-6-10-40)12-26(27)38-28(42)22-8-7-21(31)11-24(22)30(33,34)35/h15-16,18-21,27,30-33,37-39,46,50,54,78H,8-14,17,22-26,28-29,34-36H2,1-7H3,(H,71,81);12-13,15-16,21,26-28,37H,5-11,14,17-20H2,1-4H3,(H,39,40);7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,38,42)/t38-,39+,46-,50-,54+;26-,27-,28+;18-,19+/m11./s1.

What are the key properties of 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid has a molecular weight of 2357.83 g/mol, XLogP of 23.05, 42 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-fluoro-5-[2-[4-[(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoyl]piperazin-1-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid is sourced from PubChem (CID 167594043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).