(2S)-1-[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]pyrrolidine-2-carbaldehyde

C47H53FN10O5 — CID 170954932

About (2S)-1-[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]pyrrolidine-2-carbaldehyde

(2S)-1-[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]pyrrolidine-2-carbaldehyde (PubChem CID 170954932) has the molecular formula C47H53FN10O5 and a molecular weight of 857.00 g/mol. Its IUPAC name is (2S)-1-[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]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-1-[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]pyrrolidine-2-carbaldehyde
• PubChem CID: 170954932
• Molecular Formula: C47H53FN10O5
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.42
• IUPAC Name: (2S)-1-[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]pyrrolidine-2-carbaldehyde
• 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(C(=O)N5CCC[C@H]5C=O)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C47H53FN10O5/c1-25(2)43(46(60)56-14-6-7-32(56)22-59)58-21-39(54-55-58)30-10-8-28(9-11-30)24-62-44-41(40-27(4)37(48)17-38-36(40)19-50-53-38)34(29-12-13-29)16-35-42(44)51-47(63-23-26(3)61-5)52-45(35)57-20-31-15-33(57)18-49-31/h8-11,16-17,19,21-22,25-26,29,31-33,43,49H,6-7,12-15,18,20,23-24H2,1-5H3,(H,50,53)/t26-,31-,32-,33-,43?/m0/s1
• InChIKey: CPHZDFQFIMILRM-MWUYQBTLSA-N
• XLogP: 6.69
• TPSA: 165.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.00
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[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]pyrrolidine-2-carbaldehyde?

The IUPAC name of (2S)-1-[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]pyrrolidine-2-carbaldehyde (CID 170954932) is (2S)-1-[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]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for (2S)-1-[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]pyrrolidine-2-carbaldehyde?

The canonical SMILES for (2S)-1-[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]pyrrolidine-2-carbaldehyde 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(C(=O)N5CCC[C@H]5C=O)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of (2S)-1-[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]pyrrolidine-2-carbaldehyde?

The InChIKey is CPHZDFQFIMILRM-MWUYQBTLSA-N. The full InChI is InChI=1S/C47H53FN10O5/c1-25(2)43(46(60)56-14-6-7-32(56)22-59)58-21-39(54-55-58)30-10-8-28(9-11-30)24-62-44-41(40-27(4)37(48)17-38-36(40)19-50-53-38)34(29-12-13-29)16-35-42(44)51-47(63-23-26(3)61-5)52-45(35)57-20-31-15-33(57)18-49-31/h8-11,16-17,19,21-22,25-26,29,31-33,43,49H,6-7,12-15,18,20,23-24H2,1-5H3,(H,50,53)/t26-,31-,32-,33-,43?/m0/s1.

What are the key properties of (2S)-1-[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]pyrrolidine-2-carbaldehyde?

(2S)-1-[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]pyrrolidine-2-carbaldehyde has a molecular weight of 857.00 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[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]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 170954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).