(2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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

C57H56ClF4N13O7 — CID 170955416

IUPAC(2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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
SMILESCO[C@@H](C)COc1nc(N2CC3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CC(O)C[C@H]5C(=O)N/C(=C/O)c5ccc(-c6nnccc6Cl)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C57H56ClF4N13O7/c1-28(2)51(55(79)74-23-37(77)17-46(74)54(78)66-45(25-76)33-10-12-34(13-11-33)49-41(58)14-15-64-71-49)75-24-44(70-72-75)32-8-6-31(7-9-32)27-81-52-48(47-30(4)42(59)19-43-39(47)21-65-69-43)40(57(60,61)62)18-38-50(52)67-56(82-26-29(3)80-5)68-53(38)73-22-35-16-36(73)20-63-35/h6-15,18-19,21,24-25,28-29,35-37,46,51,63,76-77H,16-17,20,22-23,26-27H2,1-5H3,(H,65,69)(H,66,78)/b45-25+/t29-,35?,36-,37?,46-,51-/m0/s1
InChIKeyZNGBIOWYPPOSEP-BDYBXXHRSA-N
MW1146.60 g/mol
LogP8.38
Rot. Bonds17

About (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 170955416) has the molecular formula C57H56ClF4N13O7 and a molecular weight of 1146.60 g/mol. Its IUPAC name is (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 CID170955416
Molecular FormulaC57H56ClF4N13O7
Molecular Weight1146.60 g/mol
Exact Mass1145.41
IUPAC Name(2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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
SMILESCO[C@@H](C)COc1nc(N2CC3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CC(O)C[C@H]5C(=O)N/C(=C/O)c5ccc(-c6nnccc6Cl)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C57H56ClF4N13O7/c1-28(2)51(55(79)74-23-37(77)17-46(74)54(78)66-45(25-76)33-10-12-34(13-11-33)49-41(58)14-15-64-71-49)75-24-44(70-72-75)32-8-6-31(7-9-32)27-81-52-48(47-30(4)42(59)19-43-39(47)21-65-69-43)40(57(60,61)62)18-38-50(52)67-56(82-26-29(3)80-5)68-53(38)73-22-35-16-36(73)20-63-35/h6-15,18-19,21,24-25,28-29,35-37,46,51,63,76-77H,16-17,20,22-23,26-27H2,1-5H3,(H,65,69)(H,66,78)/b45-25+/t29-,35?,36-,37?,46-,51-/m0/s1
InChIKeyZNGBIOWYPPOSEP-BDYBXXHRSA-N
XLogP8.38
TPSA243.78 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.60
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 with MolForge

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Related Compounds

Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604330
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 13
CID 164875478
US20240150366, Example 19
CID 164875486
US20240150366, Example 9
CID 164875490
US20240150366, Example 5
CID 164875497

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 170955416) is (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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(N2CC3C[C@H]2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CC(O)C[C@H]5C(=O)N/C(=C/O)c5ccc(-c6nnccc6Cl)cc5)C(C)C)nn4)cc3)c2n1.
What is the InChIKey of (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 ZNGBIOWYPPOSEP-BDYBXXHRSA-N. The full InChI is InChI=1S/C57H56ClF4N13O7/c1-28(2)51(55(79)74-23-37(77)17-46(74)54(78)66-45(25-76)33-10-12-34(13-11-33)49-41(58)14-15-64-71-49)75-24-44(70-72-75)32-8-6-31(7-9-32)27-81-52-48(47-30(4)42(59)19-43-39(47)21-65-69-43)40(57(60,61)62)18-38-50(52)67-56(82-26-29(3)80-5)68-53(38)73-22-35-16-36(73)20-63-35/h6-15,18-19,21,24-25,28-29,35-37,46,51,63,76-77H,16-17,20,22-23,26-27H2,1-5H3,(H,65,69)(H,66,78)/b45-25+/t29-,35?,36-,37?,46-,51-/m0/s1.
What are the key properties of (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 1146.60 g/mol, XLogP of 8.38, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-1-[4-(4-chloropyridazin-3-yl)phenyl]-2-hydroxyethenyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-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 170955416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).