(2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H58F3N9O7S — CID 172879420

About (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172879420) has the molecular formula C53H58F3N9O7S and a molecular weight of 1022.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172879420
• Molecular Formula: C53H58F3N9O7S
• Molecular Weight: 1022.16 g/mol
• Exact Mass: 1021.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCn2cc(-c3cnc(N)c(Oc4ccc5c(c4)CCN5C(=O)Cc4cccc(C(F)(F)F)c4)c3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H58F3N9O7S/c1-31(34-9-11-35(12-10-34)47-32(2)59-30-73-47)61-50(69)43-25-40(66)29-65(43)51(70)48(52(3,4)5)62-45(67)16-19-71-20-18-63-28-38(27-60-63)37-24-44(49(57)58-26-37)72-41-13-14-42-36(23-41)15-17-64(42)46(68)22-33-7-6-8-39(21-33)53(54,55)56/h6-14,21,23-24,26-28,30-31,40,43,48,66H,15-20,22,25,29H2,1-5H3,(H2,57,58)(H,61,69)(H,62,67)/t31-,40+,43-,48+/m0/s1
• InChIKey: DIAWCUJHXKPAKQ-TZUNLNMTSA-N
• XLogP: 7.68
• TPSA: 207.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.16
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172879420) is (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCn2cc(-c3cnc(N)c(Oc4ccc5c(c4)CCN5C(=O)Cc4cccc(C(F)(F)F)c4)c3)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DIAWCUJHXKPAKQ-TZUNLNMTSA-N. The full InChI is InChI=1S/C53H58F3N9O7S/c1-31(34-9-11-35(12-10-34)47-32(2)59-30-73-47)61-50(69)43-25-40(66)29-65(43)51(70)48(52(3,4)5)62-45(67)16-19-71-20-18-63-28-38(27-60-63)37-24-44(49(57)58-26-37)72-41-13-14-42-36(23-41)15-17-64(42)46(68)22-33-7-6-8-39(21-33)53(54,55)56/h6-14,21,23-24,26-28,30-31,40,43,48,66H,15-20,22,25,29H2,1-5H3,(H2,57,58)(H,61,69)(H,62,67)/t31-,40+,43-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1022.16 g/mol, XLogP of 7.68, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).