(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

C58H60ClF4N13O6 — CID 170955203

IUPAC(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/b64-22-/t36-,37-,46-,47-,52-/m0/s1
InChIKeyATECMIMHEOQUEI-LFGPTZHKSA-N
MW1146.65 g/mol
LogP8.44
Rot. Bonds17

About (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (PubChem CID 170955203) has the molecular formula C58H60ClF4N13O6 and a molecular weight of 1146.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
PubChem CID170955203
Molecular FormulaC58H60ClF4N13O6
Molecular Weight1146.65 g/mol
Exact Mass1145.44
IUPAC Name(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/b64-22-/t36-,37-,46-,47-,52-/m0/s1
InChIKeyATECMIMHEOQUEI-LFGPTZHKSA-N
XLogP8.44
TPSA244.74 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.65
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (CID 170955203) is (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is [H]/N=C\c1c(N)cc(F)c(C)c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The InChIKey is ATECMIMHEOQUEI-LFGPTZHKSA-N. The full InChI is InChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/b64-22-/t36-,37-,46-,47-,52-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 1146.65 g/mol, XLogP of 8.44, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[4-[4-[[7-(3-amino-5-fluoro-2-methanimidoyl-6-methylphenyl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).