2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide

C63H70F3N11O6 — CID 170955050

About 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide

2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide (PubChem CID 170955050) has the molecular formula C63H70F3N11O6 and a molecular weight of 1134.32 g/mol. Its IUPAC name is 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide
• PubChem CID: 170955050
• Molecular Formula: C63H70F3N11O6
• Molecular Weight: 1134.32 g/mol
• Exact Mass: 1133.55
• IUPAC Name: 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide
• SMILES: CO[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1.O=CNC(CO)c1ccc(-c2cccc(F)c2F)cc1
• InChI: InChI=1S/C48H57FN10O4.C15H13F2NO2/c1-26(2)44(47(60)58-17-7-8-27(58)3)59-23-40(55-56-59)32-11-9-30(10-12-32)25-62-45-42(41-29(5)38(49)19-39-37(41)20-50-54-39)35(31-13-14-31)18-36-43(45)52-48(63-24-28(4)61-6)53-46(36)57-21-33-15-16-34(22-57)51-33;16-13-3-1-2-12(15(13)17)10-4-6-11(7-5-10)14(8-19)18-9-20/h9-12,18-20,23,26-28,31,33-34,44,51H,7-8,13-17,21-22,24-25H2,1-6H3,(H,50,54);1-7,9,14,19H,8H2,(H,18,20)/t27?,28-,33?,34?,44?;/m0./s1
• InChIKey: BUOUMAYXVTUBHS-VHEWAYKQSA-N
• XLogP: 10.31
• TPSA: 197.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.32
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide?

The IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide (CID 170955050) is 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide.

What is the SMILES notation for 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide?

The canonical SMILES for 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide is CO[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1.O=CNC(CO)c1ccc(-c2cccc(F)c2F)cc1.

What is the InChIKey of 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide?

The InChIKey is BUOUMAYXVTUBHS-VHEWAYKQSA-N. The full InChI is InChI=1S/C48H57FN10O4.C15H13F2NO2/c1-26(2)44(47(60)58-17-7-8-27(58)3)59-23-40(55-56-59)32-11-9-30(10-12-32)25-62-45-42(41-29(5)38(49)19-39-37(41)20-50-54-39)35(31-13-14-31)18-36-43(45)52-48(63-24-28(4)61-6)53-46(36)57-21-33-15-16-34(22-57)51-33;16-13-3-1-2-12(15(13)17)10-4-6-11(7-5-10)14(8-19)18-9-20/h9-12,18-20,23,26-28,31,33-34,44,51H,7-8,13-17,21-22,24-25H2,1-6H3,(H,50,54);1-7,9,14,19H,8H2,(H,18,20)/t27?,28-,33?,34?,44?;/m0./s1.

What are the key properties of 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide?

2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide has a molecular weight of 1134.32 g/mol, XLogP of 10.31, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]formamide is sourced from PubChem (CID 170955050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).