4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide

C92H86F3N11O9S — CID 161329392

About 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide

4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide (PubChem CID 161329392) has the molecular formula C92H86F3N11O9S and a molecular weight of 1578.83 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide.

Molecular Properties

• Compound Name: 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide
• PubChem CID: 161329392
• Molecular Formula: C92H86F3N11O9S
• Molecular Weight: 1578.83 g/mol
• Exact Mass: 1577.63
• IUPAC Name: 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide
• SMILES: CC(=O)NCCCC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C(CCCS(=O)(=O)C1CC1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
• InChI: InChI=1S/C33H32FN3O4S.C32H31FN4O3.C27H23FN4O2/c34-25-7-9-26(10-8-25)37-30-18-24-20-35-36-29(24)19-28(30)32(33(37)23-13-15-41-16-14-23)22-5-3-21(4-6-22)31(38)2-1-17-42(39,40)27-11-12-27;1-20(38)34-14-2-3-30(39)21-4-6-22(7-5-21)31-27-18-28-24(19-35-36-28)17-29(27)37(26-10-8-25(33)9-11-26)32(31)23-12-15-40-16-13-23;28-20-5-7-21(8-6-20)32-24-13-19-15-30-31-23(19)14-22(24)25(26(32)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(29)33/h3-10,18-20,23,27H,1-2,11-17H2,(H,35,36);4-11,17-19,23H,2-3,12-16H2,1H3,(H,34,38)(H,35,36);1-8,13-15,17H,9-12H2,(H2,29,33)(H,30,31)
• InChIKey: VLFGUKZPVKYWJK-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 268.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.83
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The IUPAC name of 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide (CID 161329392) is 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide.

What is the SMILES notation for 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The canonical SMILES for 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C(CCCS(=O)(=O)C1CC1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.

What is the InChIKey of 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The InChIKey is VLFGUKZPVKYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4S.C32H31FN4O3.C27H23FN4O2/c34-25-7-9-26(10-8-25)37-30-18-24-20-35-36-29(24)19-28(30)32(33(37)23-13-15-41-16-14-23)22-5-3-21(4-6-22)31(38)2-1-17-42(39,40)27-11-12-27;1-20(38)34-14-2-3-30(39)21-4-6-22(7-5-21)31-27-18-28-24(19-35-36-28)17-29(27)37(26-10-8-25(33)9-11-26)32(31)23-12-15-40-16-13-23;28-20-5-7-21(8-6-20)32-24-13-19-15-30-31-23(19)14-22(24)25(26(32)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(29)33/h3-10,18-20,23,27H,1-2,11-17H2,(H,35,36);4-11,17-19,23H,2-3,12-16H2,1H3,(H,34,38)(H,35,36);1-8,13-15,17H,9-12H2,(H2,29,33)(H,30,31).

What are the key properties of 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide has a molecular weight of 1578.83 g/mol, XLogP of 18.36, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropylsulfonyl-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]butan-1-one;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide is sourced from PubChem (CID 161329392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).