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

C59H65ClF4N12O6 — CID 170955299

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

N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane (PubChem CID 170955299) has the molecular formula C59H65ClF4N12O6 and a molecular weight of 1149.69 g/mol. Its IUPAC name is N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane
• PubChem CID: 170955299
• Molecular Formula: C59H65ClF4N12O6
• Molecular Weight: 1149.69 g/mol
• Exact Mass: 1148.48
• IUPAC Name: N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2ccc(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6cccnc6Cl)cc5)C(C)C)N=N4)cc3)c2n1
• InChI: InChI=1S/C57H62ClFN12O6.C2H3F3/c1-31(2)51(56(74)69-21-7-9-48(69)55(73)63-47(28-72)37-16-14-35(15-17-37)40-8-6-20-60-53(40)58)71-27-46(67-68-71)36-12-10-34(11-13-36)30-76-52-41(49-33(4)44(59)23-45-43(49)25-62-66-45)18-19-42-50(52)64-57(77-29-32(3)75-5)65-54(42)70-26-38-22-39(70)24-61-38;1-2(3,4)5/h6,8,10-20,23,25,31-32,38-39,46-48,51,61,72H,7,9,21-22,24,26-30H2,1-5H3,(H,62,66)(H,63,73);1H3/t32-,38?,39?,46?,47?,48?,51?;/m0./s1
• InChIKey: HASCCISOKZZIKT-VXUMRPTESA-N
• XLogP: 10.04
• TPSA: 207.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.69
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane?

The IUPAC name of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane (CID 170955299) is N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane.

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

The canonical SMILES for N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane is CC(F)(F)F.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2ccc(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6cccnc6Cl)cc5)C(C)C)N=N4)cc3)c2n1.

What is the InChIKey of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane?

The InChIKey is HASCCISOKZZIKT-VXUMRPTESA-N. The full InChI is InChI=1S/C57H62ClFN12O6.C2H3F3/c1-31(2)51(56(74)69-21-7-9-48(69)55(73)63-47(28-72)37-16-14-35(15-17-37)40-8-6-20-60-53(40)58)71-27-46(67-68-71)36-12-10-34(11-13-36)30-76-52-41(49-33(4)44(59)23-45-43(49)25-62-66-45)18-19-42-50(52)64-57(77-29-32(3)75-5)65-54(42)70-26-38-22-39(70)24-61-38;1-2(3,4)5/h6,8,10-20,23,25,31-32,38-39,46-48,51,61,72H,7,9,21-22,24,26-30H2,1-5H3,(H,62,66)(H,63,73);1H3/t32-,38?,39?,46?,47?,48?,51?;/m0./s1.

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

N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane has a molecular weight of 1149.69 g/mol, XLogP of 10.04, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;1,1,1-trifluoroethane is sourced from PubChem (CID 170955299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).