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

C34H31F3N6O4 — CID 178037965

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

(3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol (PubChem CID 178037965) has the molecular formula C34H31F3N6O4 and a molecular weight of 644.65 g/mol. Its IUPAC name is (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol
• PubChem CID: 178037965
• Molecular Formula: C34H31F3N6O4
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.24
• IUPAC Name: (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(N5C[C@@H](O)[C@@H](O)C5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C34H31F3N6O4/c1-3-20-23(36)6-5-17-9-19(44)10-21(26(17)20)27-29(37)31-28(22-13-41(2)40-30(22)27)32(42-14-24(45)25(46)15-42)39-33(38-31)47-16-34-7-4-8-43(34)12-18(35)11-34/h1,5-6,9-10,13,18,24-25,44-46H,4,7-8,11-12,14-16H2,2H3/t18-,24-,25+,34?/m1/s1
• InChIKey: WCDMJTIIWZEGAN-HNXFOIPFSA-N
• XLogP: 3.80
• TPSA: 120.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol (CID 178037965) is (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol.

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

The canonical SMILES for (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC56CCCN5C[C@H](F)C6)nc(N5C[C@@H](O)[C@@H](O)C5)c4c4cn(C)nc34)c12.

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

The InChIKey is WCDMJTIIWZEGAN-HNXFOIPFSA-N. The full InChI is InChI=1S/C34H31F3N6O4/c1-3-20-23(36)6-5-17-9-19(44)10-21(26(17)20)27-29(37)31-28(22-13-41(2)40-30(22)27)32(42-14-24(45)25(46)15-42)39-33(38-31)47-16-34-7-4-8-43(34)12-18(35)11-34/h1,5-6,9-10,13,18,24-25,44-46H,4,7-8,11-12,14-16H2,2H3/t18-,24-,25+,34?/m1/s1.

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

(3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol has a molecular weight of 644.65 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[4-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-7-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 178037965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).