[3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate

C62H72FN15O9 — CID 170765409

About [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate

[3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 170765409) has the molecular formula C62H72FN15O9 and a molecular weight of 1190.35 g/mol. Its IUPAC name is [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate
• PubChem CID: 170765409
• Molecular Formula: C62H72FN15O9
• Molecular Weight: 1190.35 g/mol
• Exact Mass: 1189.56
• IUPAC Name: [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate
• SMILES: CO[C@@H](C)COc1nc(NC2CN(C(=O)OC3CC(N(C)C)C3)C2)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(-n6cncn6)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C62H72FN15O9/c1-33(2)56(60(82)76-26-43(80)20-52(76)59(81)68-51(28-79)39-14-16-41(17-15-39)78-32-64-31-66-78)77-27-50(72-73-77)38-10-8-36(9-11-38)30-85-57-54(53-35(4)48(63)22-49-47(53)23-65-71-49)45(37-12-13-37)21-46-55(57)69-61(86-29-34(3)84-7)70-58(46)67-40-24-75(25-40)62(83)87-44-18-42(19-44)74(5)6/h8-11,14-17,21-23,27,31-34,37,40,42-44,51-52,56,79-80H,12-13,18-20,24-26,28-30H2,1-7H3,(H,65,71)(H,68,81)(H,67,69,70)/t34-,42?,43+,44?,51-,52-,56-/m0/s1
• InChIKey: VYJOEBUQSLWIJH-SUZXVXCZSA-N
• XLogP: 6.66
• TPSA: 278.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.35
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate?

The IUPAC name of [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate (CID 170765409) is [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate is CO[C@@H](C)COc1nc(NC2CN(C(=O)OC3CC(N(C)C)C3)C2)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(-n6cncn6)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate?

The InChIKey is VYJOEBUQSLWIJH-SUZXVXCZSA-N. The full InChI is InChI=1S/C62H72FN15O9/c1-33(2)56(60(82)76-26-43(80)20-52(76)59(81)68-51(28-79)39-14-16-41(17-15-39)78-32-64-31-66-78)77-27-50(72-73-77)38-10-8-36(9-11-38)30-85-57-54(53-35(4)48(63)22-49-47(53)23-65-71-49)45(37-12-13-37)21-46-55(57)69-61(86-29-34(3)84-7)70-58(46)67-40-24-75(25-40)62(83)87-44-18-42(19-44)74(5)6/h8-11,14-17,21-23,27,31-34,37,40,42-44,51-52,56,79-80H,12-13,18-20,24-26,28-30H2,1-7H3,(H,65,71)(H,68,81)(H,67,69,70)/t34-,42?,43+,44?,51-,52-,56-/m0/s1.

What are the key properties of [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate?

[3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 1190.35 g/mol, XLogP of 6.66, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)cyclobutyl] 3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 170765409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).