(2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide

C59H61ClF4N12O6 — CID 170955055

About (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide

(2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide (PubChem CID 170955055) has the molecular formula C59H61ClF4N12O6 and a molecular weight of 1145.66 g/mol. Its IUPAC name is (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955055
• Molecular Formula: C59H61ClF4N12O6
• Molecular Weight: 1145.66 g/mol
• Exact Mass: 1144.45
• IUPAC Name: (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(c1OCc1ccc(-c3cn([C@@H](C(C)C)C(O)N4CCC[C@H]4C(=O)N/C(=C/O)c4ccc(-c5cccnc5Cl)cc4)nn3)cc1)NC(OC1CCOCC1)N=C2N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C59H61ClF4N12O6/c1-31(2)52(57(79)74-19-5-7-48(74)56(78)68-47(29-77)36-14-12-34(13-15-36)40-6-4-18-65-54(40)60)76-28-46(72-73-76)35-10-8-33(9-11-35)30-81-53-50(49-32(3)44(61)24-45-42(49)26-67-71-45)43(59(62,63)64)23-41-51(53)69-58(82-39-16-20-80-21-17-39)70-55(41)75-27-37-22-38(75)25-66-37/h4,6,8-15,18,23-24,26,28-29,31,37-39,48,52,57-58,66,69,77,79H,5,7,16-17,19-22,25,27,30H2,1-3H3,(H,67,71)(H,68,78)/b47-29+/t37-,38-,48-,52-,57?,58?/m0/s1
• InChIKey: VGKFJPGLNFLPKZ-JIJKNGRNSA-N
• XLogP: 9.60
• TPSA: 212.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.66
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide (CID 170955055) is (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(c1OCc1ccc(-c3cn([C@@H](C(C)C)C(O)N4CCC[C@H]4C(=O)N/C(=C/O)c4ccc(-c5cccnc5Cl)cc4)nn3)cc1)NC(OC1CCOCC1)N=C2N1C[C@@H]2C[C@H]1CN2.

What is the InChIKey of (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?

The InChIKey is VGKFJPGLNFLPKZ-JIJKNGRNSA-N. The full InChI is InChI=1S/C59H61ClF4N12O6/c1-31(2)52(57(79)74-19-5-7-48(74)56(78)68-47(29-77)36-14-12-34(13-15-36)40-6-4-18-65-54(40)60)76-28-46(72-73-76)35-10-8-33(9-11-35)30-81-53-50(49-32(3)44(61)24-45-42(49)26-67-71-45)43(59(62,63)64)23-41-51(53)69-58(82-39-16-20-80-21-17-39)70-55(41)75-27-37-22-38(75)25-66-37/h4,6,8-15,18,23-24,26,28-29,31,37-39,48,52,57-58,66,69,77,79H,5,7,16-17,19-22,25,27,30H2,1-3H3,(H,67,71)(H,68,78)/b47-29+/t37-,38-,48-,52-,57?,58?/m0/s1.

What are the key properties of (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide?

(2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide has a molecular weight of 1145.66 g/mol, XLogP of 9.60, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethenyl]-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-(oxan-4-yloxy)-6-(trifluoromethyl)-1,2-dihydroquinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-1-hydroxy-3-methylbutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).