N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C60H74F4N12O9S — CID 166016522

About N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016522) has the molecular formula C60H74F4N12O9S and a molecular weight of 1215.39 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166016522
• Molecular Formula: C60H74F4N12O9S
• Molecular Weight: 1215.39 g/mol
• Exact Mass: 1214.54
• IUPAC Name: N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H74F4N12O9S/c1-35-31-75(32-36(2)72(35)7)47-27-45(61)42(25-46(47)70-56(82)43-30-67-52(80)26-44(43)60(62,63)64)40-12-13-49(66-29-40)73-18-20-74(21-19-73)53(81)15-14-50(78)65-17-23-85-22-16-51(79)71-55(59(4,5)6)58(84)76-33-41(77)24-48(76)57(83)68-28-38-8-10-39(11-9-38)54-37(3)69-34-86-54/h8-13,25-27,29-30,34-36,41,48,55,77H,14-24,28,31-33H2,1-7H3,(H,65,78)(H,67,80)(H,68,83)(H,70,82)(H,71,79)/t35-,36+,41-,48+,55-/m1/s1
• InChIKey: JTVXOJZNDWSDIB-KNWXBZCASA-N
• XLogP: 5.57
• TPSA: 254.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.39
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016522) is N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is JTVXOJZNDWSDIB-KNWXBZCASA-N. The full InChI is InChI=1S/C60H74F4N12O9S/c1-35-31-75(32-36(2)72(35)7)47-27-45(61)42(25-46(47)70-56(82)43-30-67-52(80)26-44(43)60(62,63)64)40-12-13-49(66-29-40)73-18-20-74(21-19-73)53(81)15-14-50(78)65-17-23-85-22-16-51(79)71-55(59(4,5)6)58(84)76-33-41(77)24-48(76)57(83)68-28-38-8-10-39(11-9-38)54-37(3)69-34-86-54/h8-13,25-27,29-30,34-36,41,48,55,77H,14-24,28,31-33H2,1-7H3,(H,65,78)(H,67,80)(H,68,83)(H,70,82)(H,71,79)/t35-,36+,41-,48+,55-/m1/s1.

What are the key properties of N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1215.39 g/mol, XLogP of 5.57, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[6-[4-[4-[2-[3-[[(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]-3-oxopropoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).