(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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C57H56Cl2F4N12O7 — CID 170955697

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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955697) has the molecular formula C57H56Cl2F4N12O7 and a molecular weight of 1168.05 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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955697
• Molecular Formula: C57H56Cl2F4N12O7
• Molecular Weight: 1168.05 g/mol
• Exact Mass: 1166.37
• 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-chloro-3-pyridinyl)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(-c6cccnc6Cl)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C57H56Cl2F4N12O7/c1-28(2)50(55(79)74-23-36(77)17-45(74)54(78)67-44(25-76)33-13-11-31(12-14-33)37-6-5-15-64-52(37)59)75-24-43(71-72-75)32-9-7-30(8-10-32)27-81-51-47(46-39-21-66-70-42(39)19-41(60)48(46)58)40(57(61,62)63)18-38-49(51)68-56(82-26-29(3)80-4)69-53(38)73-22-34-16-35(73)20-65-34/h5-15,18-19,21,24,28-29,34-36,44-45,50,65,76-77H,16-17,20,22-23,25-27H2,1-4H3,(H,66,70)(H,67,78)/t29-,34-,35-,36+,44-,45-,50-/m0/s1
• InChIKey: YVRBZZUMGAEMGQ-VECUTLOMSA-N
• XLogP: 8.51
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.05
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955697) 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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)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(-c6cccnc6Cl)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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is YVRBZZUMGAEMGQ-VECUTLOMSA-N. The full InChI is InChI=1S/C57H56Cl2F4N12O7/c1-28(2)50(55(79)74-23-36(77)17-45(74)54(78)67-44(25-76)33-13-11-31(12-14-33)37-6-5-15-64-52(37)59)75-24-43(71-72-75)32-9-7-30(8-10-32)27-81-51-47(46-39-21-66-70-42(39)19-41(60)48(46)58)40(57(61,62)63)18-38-49(51)68-56(82-26-29(3)80-4)69-53(38)73-22-34-16-35(73)20-65-34/h5-15,18-19,21,24,28-29,34-36,44-45,50,65,76-77H,16-17,20,22-23,25-27H2,1-4H3,(H,66,70)(H,67,78)/t29-,34-,35-,36+,44-,45-,50-/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-chloro-3-pyridinyl)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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1168.05 g/mol, XLogP of 8.51, 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-[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-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).