1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C65H73FN12O6S — CID 176976361

About 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976361) has the molecular formula C65H73FN12O6S and a molecular weight of 1169.44 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976361
• Molecular Formula: C65H73FN12O6S
• Molecular Weight: 1169.44 g/mol
• Exact Mass: 1168.55
• IUPAC Name: 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CC5CC4CN5C(C)C)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O
• InChI: InChI=1S/C65H73FN12O6S/c1-35(2)59(64(81)75-20-8-9-55(75)63(80)68-27-39-10-13-42(14-11-39)61-38(6)69-34-85-61)78-31-50(54(32-79)74-78)46-17-12-40(23-52(46)67-7)33-83-60-57(56-37(5)51(66)26-53-49(56)28-70-73-53)47(41-15-16-41)25-48-58(60)71-65(84-45-18-21-82-22-19-45)72-62(48)77-30-43-24-44(77)29-76(43)36(3)4/h10-14,17,23,25-26,28,31-32,34-36,41,43-45,55,59,67H,8-9,15-16,18-22,24,27,29-30,33H2,1-7H3,(H,68,80)(H,70,73)
• InChIKey: WOVKTMHPMRMOPR-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 197.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.44
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976361) is 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-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-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1cc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4CC5CC4CN5C(C)C)nc(OC4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)nc1C=O.

What is the InChIKey of 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WOVKTMHPMRMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73FN12O6S/c1-35(2)59(64(81)75-20-8-9-55(75)63(80)68-27-39-10-13-42(14-11-39)61-38(6)69-34-85-61)78-31-50(54(32-79)74-78)46-17-12-40(23-52(46)67-7)33-83-60-57(56-37(5)51(66)26-53-49(56)28-70-73-53)47(41-15-16-41)25-48-58(60)71-65(84-45-18-21-82-22-19-45)72-62(48)77-30-43-24-44(77)29-76(43)36(3)4/h10-14,17,23,25-26,28,31-32,34-36,41,43-45,55,59,67H,8-9,15-16,18-22,24,27,29-30,33H2,1-7H3,(H,68,80)(H,70,73).

What are the key properties of 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1169.44 g/mol, XLogP of 10.96, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).