1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

C47H55FN10O5 — CID 170955589

About 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 170955589) has the molecular formula C47H55FN10O5 and a molecular weight of 859.02 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 170955589
• Molecular Formula: C47H55FN10O5
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.43
• IUPAC Name: 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C=O)C(C)C)N=N4)cc3)c2n1
• InChI: InChI=1S/C47H55FN10O5/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/h8-11,16-17,19,22,25-26,29,31-33,39,43,49H,6-7,12-15,18,20-21,23-24H2,1-5H3,(H,50,53)/t26-,31?,32?,33?,39?,43?/m0/s1
• InChIKey: NQWFTHQFJIXLMW-IFSXWTNYSA-N
• XLogP: 6.98
• TPSA: 162.76 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	859.02
LogP ≤ 5	6.98
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 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 170955589) is 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C=O)C(C)C)N=N4)cc3)c2n1.

What is the InChIKey of 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The InChIKey is NQWFTHQFJIXLMW-IFSXWTNYSA-N. The full InChI is InChI=1S/C47H55FN10O5/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/h8-11,16-17,19,22,25-26,29,31-33,39,43,49H,6-7,12-15,18,20-21,23-24H2,1-5H3,(H,50,53)/t26-,31?,32?,33?,39?,43?/m0/s1.

What are the key properties of 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 859.02 g/mol, XLogP of 6.98, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[6-cyclopropyl-4-(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]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 170955589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).