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

C58H59ClF4N12O7 — CID 170954879

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

(2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170954879) has the molecular formula C58H59ClF4N12O7 and a molecular weight of 1147.63 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170954879
• Molecular Formula: C58H59ClF4N12O7
• Molecular Weight: 1147.63 g/mol
• Exact Mass: 1146.43
• IUPAC Name: (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(C)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/C58H59ClF4N12O7/c1-29(2)51(56(79)74-24-38(77)18-47(74)55(78)67-46(26-76)35-14-12-33(13-15-35)39-7-6-16-64-53(39)59)75-25-45(71-72-75)34-10-8-32(9-11-34)28-81-52-49(48-31(4)43(60)20-44-41(48)22-66-70-44)42(58(61,62)63)19-40-50(52)68-57(82-27-30(3)80-5)69-54(40)73-23-36-17-37(73)21-65-36/h6-16,19-20,22,25,29-30,36-38,46-47,51,65,76-77H,17-18,21,23-24,26-28H2,1-5H3,(H,66,70)(H,67,78)/t30-,36-,37-,38+,46-,47-,51-/m0/s1
• InChIKey: PXKZSHSHTLESGZ-YJSNLZEJSA-N
• XLogP: 8.17
• 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	1147.63
LogP ≤ 5	8.17
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)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170954879) is (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(C)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)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PXKZSHSHTLESGZ-YJSNLZEJSA-N. The full InChI is InChI=1S/C58H59ClF4N12O7/c1-29(2)51(56(79)74-24-38(77)18-47(74)55(78)67-46(26-76)35-14-12-33(13-15-35)39-7-6-16-64-53(39)59)75-25-45(71-72-75)34-10-8-32(9-11-34)28-81-52-49(48-31(4)43(60)20-44-41(48)22-66-70-44)42(58(61,62)63)19-40-50(52)68-57(82-27-30(3)80-5)69-54(40)73-23-36-17-37(73)21-65-36/h6-16,19-20,22,25,29-30,36-38,46-47,51,65,76-77H,17-18,21,23-24,26-28H2,1-5H3,(H,66,70)(H,67,78)/t30-,36-,37-,38+,46-,47-,51-/m0/s1.

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

(2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1147.63 g/mol, XLogP of 8.17, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170954879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).