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

C38H37F4N7O2 — CID 178065376

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

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178065376) has the molecular formula C38H37F4N7O2 and a molecular weight of 699.75 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178065376
• Molecular Formula: C38H37F4N7O2
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[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(N5C[C@H]6CC[C@@H](C5)N6CCF)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C38H37F4N7O2/c1-3-26-29(41)8-5-21-13-25(50)14-27(30(21)26)31-33(42)35-32(28-19-46(2)45-34(28)31)36(47-17-23-6-7-24(18-47)49(23)12-10-39)44-37(43-35)51-20-38-9-4-11-48(38)16-22(40)15-38/h1,5,8,13-14,19,22-24,50H,4,6-7,9-12,15-18,20H2,2H3/t22-,23-,24+,38+/m1/s1
• InChIKey: LIGSRUCACMKLHG-NWEXKBSVSA-N
• XLogP: 5.88
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178065376) is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[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(N5C[C@H]6CC[C@@H](C5)N6CCF)c4c4cn(C)nc34)c12.

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

The InChIKey is LIGSRUCACMKLHG-NWEXKBSVSA-N. The full InChI is InChI=1S/C38H37F4N7O2/c1-3-26-29(41)8-5-21-13-25(50)14-27(30(21)26)31-33(42)35-32(28-19-46(2)45-34(28)31)36(47-17-23-6-7-24(18-47)49(23)12-10-39)44-37(43-35)51-20-38-9-4-11-48(38)16-22(40)15-38/h1,5,8,13-14,19,22-24,50H,4,6-7,9-12,15-18,20H2,2H3/t22-,23-,24+,38+/m1/s1.

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

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 699.75 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1S,5R)-8-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178065376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).