5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

C40H42F3N7O4S — CID 178065303

About 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178065303) has the molecular formula C40H42F3N7O4S and a molecular weight of 773.88 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178065303
• Molecular Formula: C40H42F3N7O4S
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5[C@@H]6CC[C@H]5CN(CCCS(C)(=O)=O)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C40H42F3N7O4S/c1-4-28-31(42)10-7-23-15-27(51)16-29(32(23)28)33-35(43)37-34(30-21-47(2)46-36(30)33)38(45-39(44-37)54-22-40-11-5-13-49(40)18-24(41)17-40)50-25-8-9-26(50)20-48(19-25)12-6-14-55(3,52)53/h1,7,10,15-16,21,24-26,51H,5-6,8-9,11-14,17-20,22H2,2-3H3/t24-,25-,26+,40+/m1/s1
• InChIKey: GFHJYUHGZFMSOZ-VTRRSNHNSA-N
• XLogP: 5.34
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178065303) is 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5[C@@H]6CC[C@H]5CN(CCCS(C)(=O)=O)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The InChIKey is GFHJYUHGZFMSOZ-VTRRSNHNSA-N. The full InChI is InChI=1S/C40H42F3N7O4S/c1-4-28-31(42)10-7-23-15-27(51)16-29(32(23)28)33-35(43)37-34(30-21-47(2)46-36(30)33)38(45-39(44-37)54-22-40-11-5-13-49(40)18-24(41)17-40)50-25-8-9-26(50)20-48(19-25)12-6-14-55(3,52)53/h1,7,10,15-16,21,24-26,51H,5-6,8-9,11-14,17-20,22H2,2-3H3/t24-,25-,26+,40+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 773.88 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[(1R,5S)-3-(3-methylsulfonylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178065303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).