(2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H74F4N12O6S — CID 166535846

About (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535846) has the molecular formula C61H74F4N12O6S and a molecular weight of 1179.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535846
• Molecular Formula: C61H74F4N12O6S
• Molecular Weight: 1179.40 g/mol
• Exact Mass: 1178.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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)CCOCCCN2CCC[C@@]2(C)COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4c(C)n(C)c5ccc(N)c(C#N)c45)c(F)c3n2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H74F4N12O6S/c1-33(36-11-13-37(14-12-36)53-34(2)68-32-84-53)69-56(80)46-25-40(78)30-77(46)57(81)54(59(4,5)6)71-47(79)19-24-82-23-10-22-76-21-9-20-60(76,7)31-83-58-72-52-41(55(73-58)75-28-38-15-16-39(29-75)70-38)26-43(61(63,64)65)50(51(52)62)48-35(3)74(8)45-18-17-44(67)42(27-66)49(45)48/h11-14,17-18,26,32-33,38-40,46,54,70,78H,9-10,15-16,19-25,28-31,67H2,1-8H3,(H,69,80)(H,71,79)/t33-,38?,39?,40+,46-,54+,60-/m0/s1
• InChIKey: GRYCUWWGZVCMRF-KUVXFUIASA-N
• XLogP: 8.48
• TPSA: 229.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.40
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535846) is (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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)CCOCCCN2CCC[C@@]2(C)COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4c(C)n(C)c5ccc(N)c(C#N)c45)c(F)c3n2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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 GRYCUWWGZVCMRF-KUVXFUIASA-N. The full InChI is InChI=1S/C61H74F4N12O6S/c1-33(36-11-13-37(14-12-36)53-34(2)68-32-84-53)69-56(80)46-25-40(78)30-77(46)57(81)54(59(4,5)6)71-47(79)19-24-82-23-10-22-76-21-9-20-60(76,7)31-83-58-72-52-41(55(73-58)75-28-38-15-16-39(29-75)70-38)26-43(61(63,64)65)50(51(52)62)48-35(3)74(8)45-18-17-44(67)42(27-66)49(45)48/h11-14,17-18,26,32-33,38-40,46,54,70,78H,9-10,15-16,19-25,28-31,67H2,1-8H3,(H,69,80)(H,71,79)/t33-,38?,39?,40+,46-,54+,60-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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 1179.40 g/mol, XLogP of 8.48, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(5-amino-4-cyano-1,2-dimethylindol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-2-methylpyrrolidin-1-yl]propoxy]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 166535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).