1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol

C36H34F4N6O3 — CID 178065424

About 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol

1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol (PubChem CID 178065424) has the molecular formula C36H34F4N6O3 and a molecular weight of 674.70 g/mol. Its IUPAC name is 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol
• PubChem CID: 178065424
• Molecular Formula: C36H34F4N6O3
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.26
• IUPAC Name: 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC(O)(CF)C5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C36H34F4N6O3/c1-3-23-26(39)7-6-20-12-22(47)13-24(27(20)23)28-30(40)32-29(25-16-44(2)43-31(25)28)33(45-10-5-9-36(48,17-37)18-45)42-34(41-32)49-19-35-8-4-11-46(35)15-21(38)14-35/h1,6-7,12-13,16,21,47-48H,4-5,8-11,14-15,17-19H2,2H3/t21-,35+,36?/m1/s1
• InChIKey: IRNZGWAOBZKFBW-PSVDHNDOSA-N
• XLogP: 5.56
• TPSA: 99.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol?

The IUPAC name of 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol (CID 178065424) is 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol.

What is the SMILES notation for 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol?

The canonical SMILES for 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC(O)(CF)C5)c4c4cn(C)nc34)c12.

What is the InChIKey of 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol?

The InChIKey is IRNZGWAOBZKFBW-PSVDHNDOSA-N. The full InChI is InChI=1S/C36H34F4N6O3/c1-3-23-26(39)7-6-20-12-22(47)13-24(27(20)23)28-30(40)32-29(25-16-44(2)43-31(25)28)33(45-10-5-9-36(48,17-37)18-45)42-34(41-32)49-19-35-8-4-11-46(35)15-21(38)14-35/h1,6-7,12-13,16,21,47-48H,4-5,8-11,14-15,17-19H2,2H3/t21-,35+,36?/m1/s1.

What are the key properties of 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol?

1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol has a molecular weight of 674.70 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3-(fluoromethyl)piperidin-3-ol is sourced from PubChem (CID 178065424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).