(2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C62H60ClF4N11O7S — CID 170954689

About (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170954689) has the molecular formula C62H60ClF4N11O7S and a molecular weight of 1214.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170954689
• Molecular Formula: C62H60ClF4N11O7S
• Molecular Weight: 1214.74 g/mol
• Exact Mass: 1213.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ccccc2Cl)cc1)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1
• InChI: InChI=1S/C62H60ClF4N11O7S/c1-32(2)54(60(82)77-28-39(80)23-50(77)59(81)71-49(30-79)36-13-11-34(12-14-36)41-5-3-4-6-46(41)63)78-29-48(74-75-78)35-9-7-33(8-10-35)31-84-55-52(42-17-18-47(64)56-51(42)44(25-68)57(69)86-56)45(62(65,66)67)24-43-53(55)72-61(85-40-19-21-83-22-20-40)73-58(43)76-26-37-15-16-38(27-76)70-37/h3-14,17-18,24,29,32,37-40,49-50,54,70,79-80H,15-16,19-23,26-28,30-31,69H2,1-2H3,(H,71,81)/t37?,38?,39-,49+,50+,54+/m1/s1
• InChIKey: DCFFTCUOJXHFLM-KORNLEIGSA-N
• XLogP: 9.79
• TPSA: 239.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.74
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170954689) is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ccccc2Cl)cc1)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DCFFTCUOJXHFLM-KORNLEIGSA-N. The full InChI is InChI=1S/C62H60ClF4N11O7S/c1-32(2)54(60(82)77-28-39(80)23-50(77)59(81)71-49(30-79)36-13-11-34(12-14-36)41-5-3-4-6-46(41)63)78-29-48(74-75-78)35-9-7-33(8-10-35)31-84-55-52(42-17-18-47(64)56-51(42)44(25-68)57(69)86-56)45(62(65,66)67)24-43-53(55)72-61(85-40-19-21-83-22-20-40)73-58(43)76-26-37-15-16-38(27-76)70-37/h3-14,17-18,24,29,32,37-40,49-50,54,70,79-80H,15-16,19-23,26-28,30-31,69H2,1-2H3,(H,71,81)/t37?,38?,39-,49+,50+,54+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1214.74 g/mol, XLogP of 9.79, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170954689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).