1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

C51H57FN10O6 — CID 176976263

About 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 176976263) has the molecular formula C51H57FN10O6 and a molecular weight of 925.08 g/mol. Its IUPAC name is 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 176976263
• Molecular Formula: C51H57FN10O6
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.44
• IUPAC Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
• SMILES: C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C=O)C(C)C)cc23)nc(OC2CCOCC2)nc1N1CC2CC1CN2)C1CC1)c1c(C)c(F)cc2[nH]ncc12
• InChI: InChI=1S/C51H57FN10O6/c1-27(2)47(50(65)60-13-5-6-33(60)24-63)62-23-40-36-10-7-30(16-42(36)55-49(64)46(40)59-62)25-67-26-44-38(18-37(31-8-9-31)28(3)45-29(4)41(52)19-43-39(45)21-54-58-43)48(61-22-32-17-34(61)20-53-32)57-51(56-44)68-35-11-14-66-15-12-35/h7,10,16,18-19,21,23-24,27,31-35,47,53H,3,5-6,8-9,11-15,17,20,22,25-26H2,1-2,4H3,(H,54,58)(H,55,64)/b37-18+
• InChIKey: BFYKWNAUSZOZQD-RQRWGXNHSA-N
• XLogP: 6.71
• TPSA: 185.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde (CID 176976263) is 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C=O)C(C)C)cc23)nc(OC2CCOCC2)nc1N1CC2CC1CN2)C1CC1)c1c(C)c(F)cc2[nH]ncc12.

What is the InChIKey of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

The InChIKey is BFYKWNAUSZOZQD-RQRWGXNHSA-N. The full InChI is InChI=1S/C51H57FN10O6/c1-27(2)47(50(65)60-13-5-6-33(60)24-63)62-23-40-36-10-7-30(16-42(36)55-49(64)46(40)59-62)25-67-26-44-38(18-37(31-8-9-31)28(3)45-29(4)41(52)19-43-39(45)21-54-58-43)48(61-22-32-17-34(61)20-53-32)57-51(56-44)68-35-11-14-66-15-12-35/h7,10,16,18-19,21,23-24,27,31-35,47,53H,3,5-6,8-9,11-15,17,20,22,25-26H2,1-2,4H3,(H,54,58)(H,55,64)/b37-18+.

What are the key properties of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde?

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 925.08 g/mol, XLogP of 6.71, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 176976263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).