(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C56H48F6N8O9 — CID 160896073

About (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 160896073) has the molecular formula C56H48F6N8O9 and a molecular weight of 1091.03 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• PubChem CID: 160896073
• Molecular Formula: C56H48F6N8O9
• Molecular Weight: 1091.03 g/mol
• Exact Mass: 1090.34
• IUPAC Name: (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• SMILES: CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2.CC(F)(F)C(=O)O.N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23F3N4O4.C25H21FN4O3.C3H4F2O2/c1-28(30,31)27(37)33-21-14-25(36)34(26(21)16-2-9-23-24(13-16)39-11-10-38-23)20-7-8-22-17(12-20)15-32-35(22)19-5-3-18(29)4-6-19;26-17-2-4-18(5-3-17)30-21-7-6-19(11-16(21)14-28-30)29-24(31)13-20(27)25(29)15-1-8-22-23(12-15)33-10-9-32-22;1-3(4,5)2(6)7/h2-9,12-13,15,21,26H,10-11,14H2,1H3,(H,33,37);1-8,11-12,14,20,25H,9-10,13,27H2;1H3,(H,6,7)/t21-,26+;20-,25+;/m00./s1
• InChIKey: SOWTXLZZCWLPLO-AZOQEZAQSA-N
• XLogP: 9.02
• TPSA: 205.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.03
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The IUPAC name of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 160896073) is (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

What is the SMILES notation for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The canonical SMILES for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2.CC(F)(F)C(=O)O.N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The InChIKey is SOWTXLZZCWLPLO-AZOQEZAQSA-N. The full InChI is InChI=1S/C28H23F3N4O4.C25H21FN4O3.C3H4F2O2/c1-28(30,31)27(37)33-21-14-25(36)34(26(21)16-2-9-23-24(13-16)39-11-10-38-23)20-7-8-22-17(12-20)15-32-35(22)19-5-3-18(29)4-6-19;26-17-2-4-18(5-3-17)30-21-7-6-19(11-16(21)14-28-30)29-24(31)13-20(27)25(29)15-1-8-22-23(12-15)33-10-9-32-22;1-3(4,5)2(6)7/h2-9,12-13,15,21,26H,10-11,14H2,1H3,(H,33,37);1-8,11-12,14,20,25H,9-10,13,27H2;1H3,(H,6,7)/t21-,26+;20-,25+;/m00./s1.

What are the key properties of (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

(4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 1091.03 g/mol, XLogP of 9.02, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one;2,2-difluoropropanoic acid;N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 160896073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).