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-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane

C66H78FN13O6 — CID 176976261

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-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane

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-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane (PubChem CID 176976261) has the molecular formula C66H78FN13O6 and a molecular weight of 1168.43 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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane.

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane
• PubChem CID: 176976261
• Molecular Formula: C66H78FN13O6
• Molecular Weight: 1168.43 g/mol
• Exact Mass: 1167.62
• 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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane
• SMILES: C.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.CNCc1ccc2c(c1)CCCn1nccc1-2
• InChI: InChI=1S/C51H57FN10O6.C14H17N3.CH4/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;1-15-10-11-4-5-13-12(9-11)3-2-8-17-14(13)6-7-16-17;/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);4-7,9,15H,2-3,8,10H2,1H3;1H4/b37-18+
• InChIKey: FWJDAKMWKOBJSK-YBKWHQLPSA-N
• XLogP: 9.56
• TPSA: 215.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.43
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane?

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane (CID 176976261) 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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane.

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane?

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane is C.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.CNCc1ccc2c(c1)CCCn1nccc1-2.

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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane?

The InChIKey is FWJDAKMWKOBJSK-YBKWHQLPSA-N. The full InChI is InChI=1S/C51H57FN10O6.C14H17N3.CH4/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;1-15-10-11-4-5-13-12(9-11)3-2-8-17-14(13)6-7-16-17;/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);4-7,9,15H,2-3,8,10H2,1H3;1H4/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-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane?

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-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane has a molecular weight of 1168.43 g/mol, XLogP of 9.56, 17 rotatable bonds, 4 hydrogen bond donors, and 16 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;1-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-yl)-N-methylmethanamine;methane is sourced from PubChem (CID 176976261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).