(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H69FN12O6 — CID 170955924

About (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955924) has the molecular formula C62H69FN12O6 and a molecular weight of 1097.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955924
• Molecular Formula: C62H69FN12O6
• Molecular Weight: 1097.31 g/mol
• Exact Mass: 1096.54
• IUPAC Name: (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4cnn(C)c34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)NC(CO)c5ccc(-c6cccnc6C)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C62H69FN12O6/c1-34(2)56(61(78)73-23-9-11-52(73)60(77)67-51(31-76)42-20-18-39(19-21-42)46-10-8-22-64-37(46)5)75-30-50(70-71-75)41-14-12-38(13-15-41)33-80-58-54(53-36(4)49(63)24-43-27-66-72(6)57(43)53)47(40-16-17-40)26-48-55(58)68-62(81-32-35(3)79-7)69-59(48)74-29-44-25-45(74)28-65-44/h8,10,12-15,18-22,24,26-27,30,34-35,40,44-45,51-52,56,65,76H,9,11,16-17,23,25,28-29,31-33H2,1-7H3,(H,67,77)/t35-,44?,45?,51?,52-,56-/m0/s1
• InChIKey: QOPSNKVJWRZDPU-CXBRSZLMSA-N
• XLogP: 8.72
• TPSA: 199.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.31
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170955924) is (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4cnn(C)c34)c(OCc3ccc(-c4cn([C@H](C(=O)N5CCC[C@H]5C(=O)NC(CO)c5ccc(-c6cccnc6C)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QOPSNKVJWRZDPU-CXBRSZLMSA-N. The full InChI is InChI=1S/C62H69FN12O6/c1-34(2)56(61(78)73-23-9-11-52(73)60(77)67-51(31-76)42-20-18-39(19-21-42)46-10-8-22-64-37(46)5)75-30-50(70-71-75)41-14-12-38(13-15-41)33-80-58-54(53-36(4)49(63)24-43-27-66-72(6)57(43)53)47(40-16-17-40)26-48-55(58)68-62(81-32-35(3)79-7)69-59(48)74-29-44-25-45(74)28-65-44/h8,10,12-15,18-22,24,26-27,30,34-35,40,44-45,51-52,56,65,76H,9,11,16-17,23,25,28-29,31-33H2,1-7H3,(H,67,77)/t35-,44?,45?,51?,52-,56-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1097.31 g/mol, XLogP of 8.72, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-fluoro-1,6-dimethylindazol-7-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).