(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C60H65FN12O5 — CID 170955816

About (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955816) has the molecular formula C60H65FN12O5 and a molecular weight of 1053.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955816
• Molecular Formula: C60H65FN12O5
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1052.52
• IUPAC Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H65FN12O5/c1-33(2)55(59(75)71-22-8-10-51(71)58(74)65-36(5)38-15-17-39(18-16-38)42-9-7-21-62-26-42)73-30-50(69-70-73)41-13-11-37(12-14-41)32-77-56-53(52-35(4)48(61)25-49-47(52)28-64-68-49)45(40-19-20-40)24-46-54(56)66-60(78-31-34(3)76-6)67-57(46)72-29-43-23-44(72)27-63-43/h7,9,11-18,21,24-26,28,30,33-34,36,40,43-44,51,55,63H,8,10,19-20,22-23,27,29,31-32H2,1-6H3,(H,64,68)(H,65,74)/t34-,36-,43-,44-,51-,55-/m0/s1
• InChIKey: RIDXUDRHGRUPQL-HSOMOENCSA-N
• XLogP: 9.43
• TPSA: 190.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170955816) is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RIDXUDRHGRUPQL-HSOMOENCSA-N. The full InChI is InChI=1S/C60H65FN12O5/c1-33(2)55(59(75)71-22-8-10-51(71)58(74)65-36(5)38-15-17-39(18-16-38)42-9-7-21-62-26-42)73-30-50(69-70-73)41-13-11-37(12-14-41)32-77-56-53(52-35(4)48(61)25-49-47(52)28-64-68-49)45(40-19-20-40)24-46-54(56)66-60(78-31-34(3)76-6)67-57(46)72-29-43-23-44(72)27-63-43/h7,9,11-18,21,24-26,28,30,33-34,36,40,43-44,51,55,63H,8,10,19-20,22-23,27,29,31-32H2,1-6H3,(H,64,68)(H,65,74)/t34-,36-,43-,44-,51-,55-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1053.26 g/mol, XLogP of 9.43, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-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]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).