(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C58H57ClF5N11O7 — CID 170955396

About (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955396) has the molecular formula C58H57ClF5N11O7 and a molecular weight of 1150.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955396
• Molecular Formula: C58H57ClF5N11O7
• Molecular Weight: 1150.61 g/mol
• Exact Mass: 1149.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(Cl)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C58H57ClF5N11O7/c1-29(2)52(56(79)74-24-37(77)18-47(74)55(78)67-46(26-76)34-15-13-32(14-16-34)38-7-5-6-8-42(38)60)75-25-45(71-72-75)33-11-9-31(10-12-33)28-81-53-49(48-40-22-66-70-44(40)20-43(61)50(48)59)41(58(62,63)64)19-39-51(53)68-57(82-27-30(3)80-4)69-54(39)73-23-35-17-36(73)21-65-35/h5-16,19-20,22,25,29-30,35-37,46-47,52,65,76-77H,17-18,21,23-24,26-28H2,1-4H3,(H,66,70)(H,67,78)/t30-,35-,36-,37+,46-,47-,52-/m0/s1
• InChIKey: NHNHHEWNLLRXRL-DOSOIORUSA-N
• XLogP: 8.60
• TPSA: 218.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.61
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955396) is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(Cl)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NHNHHEWNLLRXRL-DOSOIORUSA-N. The full InChI is InChI=1S/C58H57ClF5N11O7/c1-29(2)52(56(79)74-24-37(77)18-47(74)55(78)67-46(26-76)34-15-13-32(14-16-34)38-7-5-6-8-42(38)60)75-25-45(71-72-75)33-11-9-31(10-12-33)28-81-53-49(48-40-22-66-70-44(40)20-43(61)50(48)59)41(58(62,63)64)19-39-51(53)68-57(82-27-30(3)80-4)69-54(39)73-23-35-17-36(73)21-65-35/h5-16,19-20,22,25,29-30,35-37,46-47,52,65,76-77H,17-18,21,23-24,26-28H2,1-4H3,(H,66,70)(H,67,78)/t30-,35-,36-,37+,46-,47-,52-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1150.61 g/mol, XLogP of 8.60, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).