(2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C60H65FN12O6 — CID 170954767

About (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954767) has the molecular formula C60H65FN12O6 and a molecular weight of 1069.26 g/mol. Its IUPAC name is (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954767
• Molecular Formula: C60H65FN12O6
• Molecular Weight: 1069.26 g/mol
• Exact Mass: 1068.51
• IUPAC Name: (2S,4R)-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]-4-hydroxy-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)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C60H65FN12O6/c1-32(2)55(59(76)72-28-44(74)21-51(72)58(75)65-35(5)37-13-15-38(16-14-37)41-8-7-19-62-24-41)73-29-50(69-70-73)40-11-9-36(10-12-40)31-78-56-53(52-34(4)48(61)23-49-47(52)26-64-68-49)45(39-17-18-39)22-46-54(56)66-60(79-30-33(3)77-6)67-57(46)71-27-42-20-43(71)25-63-42/h7-16,19,22-24,26,29,32-33,35,39,42-44,51,55,63,74H,17-18,20-21,25,27-28,30-31H2,1-6H3,(H,64,68)(H,65,75)/t33-,35-,42-,43-,44+,51-,55-/m0/s1
• InChIKey: LUHVVNMSWYGDFX-DTXJCZJHSA-N
• XLogP: 8.40
• TPSA: 210.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.26
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170954767) is (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-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]-4-hydroxy-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)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LUHVVNMSWYGDFX-DTXJCZJHSA-N. The full InChI is InChI=1S/C60H65FN12O6/c1-32(2)55(59(76)72-28-44(74)21-51(72)58(75)65-35(5)37-13-15-38(16-14-37)41-8-7-19-62-24-41)73-29-50(69-70-73)40-11-9-36(10-12-40)31-78-56-53(52-34(4)48(61)23-49-47(52)26-64-68-49)45(39-17-18-39)22-46-54(56)66-60(79-30-33(3)77-6)67-57(46)71-27-42-20-43(71)25-63-42/h7-16,19,22-24,26,29,32-33,35,39,42-44,51,55,63,74H,17-18,20-21,25,27-28,30-31H2,1-6H3,(H,64,68)(H,65,75)/t33-,35-,42-,43-,44+,51-,55-/m0/s1.

What are the key properties of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.26 g/mol, XLogP of 8.40, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-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]-4-hydroxy-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).