N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C91H112F3N15O13S — CID 167037105

About N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167037105) has the molecular formula C91H112F3N15O13S and a molecular weight of 1713.05 g/mol. Its IUPAC name is N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167037105
• Molecular Formula: C91H112F3N15O13S
• Molecular Weight: 1713.05 g/mol
• Exact Mass: 1711.82
• IUPAC Name: N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCN(C(=O)c3ccc(Nc4nc(-c5cccc(NC(=O)c6ccc(C(C)(C)C)cc6)c5C)cn(C)c4=O)cc3)CC2)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1
• InChI: InChI=1S/C91H112F3N15O13S/c1-56-68(15-13-16-70(56)100-82(112)59-23-27-64(28-24-59)88(3,4)5)74-53-105(12)87(117)81(99-74)97-65-29-25-60(26-30-65)85(115)107-35-33-106(34-36-107)38-40-120-41-42-121-54-78(111)102-80(89(6,7)8)86(116)108-52-67(110)47-75(108)84(114)95-49-62-22-21-61(79-57(2)96-55-123-79)46-76(62)122-44-43-119-39-37-104(11)50-58-19-31-66(32-20-58)109-51-63-45-73(69(90(9,10)118)48-72(63)103-109)101-83(113)71-17-14-18-77(98-71)91(92,93)94/h13-18,21-30,45-46,48,51,53,55,58,66-67,75,80,110,118H,19-20,31-44,47,49-50,52,54H2,1-12H3,(H,95,114)(H,97,99)(H,100,112)(H,101,113)(H,102,111)/t58?,66?,67-,75+,80-/m1/s1
• InChIKey: OUEZVLXRTAOQTR-DIIBWRCGSA-N
• XLogP: 12.08
• TPSA: 331.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.05
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167037105) is N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCN(C(=O)c3ccc(Nc4nc(-c5cccc(NC(=O)c6ccc(C(C)(C)C)cc6)c5C)cn(C)c4=O)cc3)CC2)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1.

What is the InChIKey of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is OUEZVLXRTAOQTR-DIIBWRCGSA-N. The full InChI is InChI=1S/C91H112F3N15O13S/c1-56-68(15-13-16-70(56)100-82(112)59-23-27-64(28-24-59)88(3,4)5)74-53-105(12)87(117)81(99-74)97-65-29-25-60(26-30-65)85(115)107-35-33-106(34-36-107)38-40-120-41-42-121-54-78(111)102-80(89(6,7)8)86(116)108-52-67(110)47-75(108)84(114)95-49-62-22-21-61(79-57(2)96-55-123-79)46-76(62)122-44-43-119-39-37-104(11)50-58-19-31-66(32-20-58)109-51-63-45-73(69(90(9,10)118)48-72(63)103-109)101-83(113)71-17-14-18-77(98-71)91(92,93)94/h13-18,21-30,45-46,48,51,53,55,58,66-67,75,80,110,118H,19-20,31-44,47,49-50,52,54H2,1-12H3,(H,95,114)(H,97,99)(H,100,112)(H,101,113)(H,102,111)/t58?,66?,67-,75+,80-/m1/s1.

What are the key properties of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1713.05 g/mol, XLogP of 12.08, 33 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167037105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).