(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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C59H64FN13O7 — CID 170954739

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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954739) has the molecular formula C59H64FN13O7 and a molecular weight of 1086.24 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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954739
• Molecular Formula: C59H64FN13O7
• Molecular Weight: 1086.24 g/mol
• Exact Mass: 1085.50
• 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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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](CO)c5ccc(-c6cnccn6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C59H64FN13O7/c1-31(2)54(58(77)72-26-41(75)19-50(72)57(76)65-49(28-74)38-14-12-36(13-15-38)47-24-61-16-17-62-47)73-27-48(69-70-73)37-8-6-34(7-9-37)30-79-55-52(51-33(4)45(60)21-46-44(51)23-64-68-46)42(35-10-11-35)20-43-53(55)66-59(80-29-32(3)78-5)67-56(43)71-25-39-18-40(71)22-63-39/h6-9,12-17,20-21,23-24,27,31-32,35,39-41,49-50,54,63,74-75H,10-11,18-19,22,25-26,28-30H2,1-5H3,(H,64,68)(H,65,76)/t32-,39-,40-,41+,49-,50-,54-/m0/s1
• InChIKey: CUZHFDJPMNNLSV-CRDRWXHQSA-N
• XLogP: 6.77
• TPSA: 243.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.24
LogP ≤ 5	6.77
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-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170954739) 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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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](CO)c5ccc(-c6cnccn6)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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CUZHFDJPMNNLSV-CRDRWXHQSA-N. The full InChI is InChI=1S/C59H64FN13O7/c1-31(2)54(58(77)72-26-41(75)19-50(72)57(76)65-49(28-74)38-14-12-36(13-15-38)47-24-61-16-17-62-47)73-27-48(69-70-73)37-8-6-34(7-9-37)30-79-55-52(51-33(4)45(60)21-46-44(51)23-64-68-46)42(35-10-11-35)20-43-53(55)66-59(80-29-32(3)78-5)67-56(43)71-25-39-18-40(71)22-63-39/h6-9,12-17,20-21,23-24,27,31-32,35,39-41,49-50,54,63,74-75H,10-11,18-19,22,25-26,28-30H2,1-5H3,(H,64,68)(H,65,76)/t32-,39-,40-,41+,49-,50-,54-/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-[(1R)-2-hydroxy-1-(4-pyrazin-2-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1086.24 g/mol, XLogP of 6.77, 19 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-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-[(1R)-2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).