(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide

C62H72FN13O7 — CID 178180502

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178180502) has the molecular formula C62H72FN13O7 and a molecular weight of 1130.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178180502
• Molecular Formula: C62H72FN13O7
• Molecular Weight: 1130.34 g/mol
• Exact Mass: 1129.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CCC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC[C@H](C)OC)nc45)cc3)nn2)[C@@H](C)O)cc1
• InChI: InChI=1S/C62H72FN13O7/c1-8-75-51(20-21-66-75)40-16-18-41(19-17-40)55(36(6)77)67-60(79)52-23-44(78)29-74(52)61(80)57(33(2)3)76-30-50(71-72-76)39-14-12-37(13-15-39)32-82-58-54(53-35(5)48(63)25-49-47(53)27-65-70-49)45(38-10-9-11-38)24-46-56(58)68-62(83-31-34(4)81-7)69-59(46)73-28-42-22-43(73)26-64-42/h12-21,24-25,27,30,33-34,36,38,42-44,52,55,57,64,77-78H,8-11,22-23,26,28-29,31-32H2,1-7H3,(H,65,70)(H,67,79)/t34-,36+,42-,43-,44+,52-,55-,57-/m0/s1
• InChIKey: RQMAYHPGDNCFAA-HDERPRDRSA-N
• XLogP: 7.97
• TPSA: 235.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.34
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178180502) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CCC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC[C@H](C)OC)nc45)cc3)nn2)[C@@H](C)O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RQMAYHPGDNCFAA-HDERPRDRSA-N. The full InChI is InChI=1S/C62H72FN13O7/c1-8-75-51(20-21-66-75)40-16-18-41(19-17-40)55(36(6)77)67-60(79)52-23-44(78)29-74(52)61(80)57(33(2)3)76-30-50(71-72-76)39-14-12-37(13-15-39)32-82-58-54(53-35(5)48(63)25-49-47(53)27-65-70-49)45(38-10-9-11-38)24-46-56(58)68-62(83-31-34(4)81-7)69-59(46)73-28-42-22-43(73)26-64-42/h12-21,24-25,27,30,33-34,36,38,42-44,52,55,57,64,77-78H,8-11,22-23,26,28-29,31-32H2,1-7H3,(H,65,70)(H,67,79)/t34-,36+,42-,43-,44+,52-,55-,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1130.34 g/mol, XLogP of 7.97, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclobutyl-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-[(1R,2R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxypropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178180502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).