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

C62H69FN12O6S — CID 176976590

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

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976590) has the molecular formula C62H69FN12O6S and a molecular weight of 1129.38 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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976590
• Molecular Formula: C62H69FN12O6S
• Molecular Weight: 1129.38 g/mol
• Exact Mass: 1128.52
• IUPAC Name: 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)cc23)nc(OCC(C)OC)nc1N1CC2CC1CN2C)C1CC1)c1c(C)c(F)cc2[nH]ncc12
• InChI: InChI=1S/C62H69FN12O6S/c1-33(2)56(61(78)73-19-9-10-53(73)59(76)64-24-38-11-14-41(15-12-38)57-37(6)65-32-82-57)75-28-48-44-18-13-39(20-50(44)67-60(77)55(48)71-75)30-80-31-52-46(22-45(40-16-17-40)35(4)54-36(5)49(63)23-51-47(54)25-66-70-51)58(69-62(68-52)81-29-34(3)79-8)74-27-42-21-43(74)26-72(42)7/h11-15,18,20,22-23,25,28,32-34,40,42-43,53,56H,4,9-10,16-17,19,21,24,26-27,29-31H2,1-3,5-8H3,(H,64,76)(H,66,70)(H,67,77)/b45-22+
• InChIKey: QYZXPEHPSCOYMU-FZKLNCOPSA-N
• XLogP: 9.46
• TPSA: 201.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.38
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976590) is 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C(/C(=C\c1c(COCc2ccc3c(c2)[nH]c(=O)c2nn(C(C(=O)N4CCCC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)cc23)nc(OCC(C)OC)nc1N1CC2CC1CN2C)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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QYZXPEHPSCOYMU-FZKLNCOPSA-N. The full InChI is InChI=1S/C62H69FN12O6S/c1-33(2)56(61(78)73-19-9-10-53(73)59(76)64-24-38-11-14-41(15-12-38)57-37(6)65-32-82-57)75-28-48-44-18-13-39(20-50(44)67-60(77)55(48)71-75)30-80-31-52-46(22-45(40-16-17-40)35(4)54-36(5)49(63)23-51-47(54)25-66-70-51)58(69-62(68-52)81-29-34(3)79-8)74-27-42-21-43(74)26-72(42)7/h11-15,18,20,22-23,25,28,32-34,40,42-43,53,56H,4,9-10,16-17,19,21,24,26-27,29-31H2,1-3,5-8H3,(H,64,76)(H,66,70)(H,67,77)/b45-22+.

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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1129.38 g/mol, XLogP of 9.46, 20 rotatable bonds, 3 hydrogen bond donors, and 15 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]-2-(2-methoxypropoxy)-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).