[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-(4-methyl-1,3-oxazol-5-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

C64H74FN13O10 — CID 170765403

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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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 170765403) has the molecular formula C64H74FN13O10 and a molecular weight of 1204.37 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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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: 170765403
• Molecular Formula: C64H74FN13O10
• Molecular Weight: 1204.37 g/mol
• Exact Mass: 1203.57
• 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-(4-methyl-1,3-oxazol-5-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(-c6ocnc6C)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C64H74FN13O10/c1-33(2)57(62(82)77-27-44(80)21-53(77)61(81)69-52(29-79)40-15-17-41(18-16-40)58-36(5)66-32-87-58)78-28-51(73-74-78)39-11-9-37(10-12-39)31-85-59-55(54-35(4)49(65)23-50-48(54)24-67-72-50)46(38-13-14-38)22-47-56(59)70-63(86-30-34(3)84-8)71-60(47)68-42-25-76(26-42)64(83)88-45-19-43(20-45)75(6)7/h9-12,15-18,22-24,28,32-34,38,42-45,52-53,57,79-80H,13-14,19-21,25-27,29-31H2,1-8H3,(H,67,72)(H,69,81)(H,68,70,71)/t34-,43?,44+,45?,52-,53-,57-/m0/s1
• InChIKey: QPKYVJWYZAGNLF-DNCKZQAQSA-N
• XLogP: 8.05
• TPSA: 273.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.37
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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 170765403) 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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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(-c6ocnc6C)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-(4-methyl-1,3-oxazol-5-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 QPKYVJWYZAGNLF-DNCKZQAQSA-N. The full InChI is InChI=1S/C64H74FN13O10/c1-33(2)57(62(82)77-27-44(80)21-53(77)61(81)69-52(29-79)40-15-17-41(18-16-40)58-36(5)66-32-87-58)78-28-51(73-74-78)39-11-9-37(10-12-39)31-85-59-55(54-35(4)49(65)23-50-48(54)24-67-72-50)46(38-13-14-38)22-47-56(59)70-63(86-30-34(3)84-8)71-60(47)68-42-25-76(26-42)64(83)88-45-19-43(20-45)75(6)7/h9-12,15-18,22-24,28,32-34,38,42-45,52-53,57,79-80H,13-14,19-21,25-27,29-31H2,1-8H3,(H,67,72)(H,69,81)(H,68,70,71)/t34-,43?,44+,45?,52-,53-,57-/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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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 1204.37 g/mol, XLogP of 8.05, 22 rotatable bonds, 5 hydrogen bond donors, and 19 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-(4-methyl-1,3-oxazol-5-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 170765403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).