5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide

C82H85F3N14O9S2 — CID 157442477

About 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide

5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 157442477) has the molecular formula C82H85F3N14O9S2 and a molecular weight of 1531.80 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
• PubChem CID: 157442477
• Molecular Formula: C82H85F3N14O9S2
• Molecular Weight: 1531.80 g/mol
• Exact Mass: 1530.60
• IUPAC Name: 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)NCCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2cnc(OC)nc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2cnn(CCS(C)(=O)=O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H33FN4O4S.C26H28FN5O3S.C25H24FN5O2/c1-31(2,19-40-3)29-28(20-6-8-21(9-7-20)30(37)33-14-5-15-41(4,38)39)25-17-26-22(18-34-35-26)16-27(25)36(29)24-12-10-23(32)11-13-24;1-26(2,16-35-3)25-24(18-14-29-31(15-18)9-10-36(4,33)34)21-12-22-17(13-28-30-22)11-23(21)32(25)20-7-5-19(27)6-8-20;1-25(2,14-32-3)23-22(16-11-27-24(33-4)28-12-16)19-10-20-15(13-29-30-20)9-21(19)31(23)18-7-5-17(26)6-8-18/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,33,37)(H,34,35);5-8,11-15H,9-10,16H2,1-4H3,(H,28,30);5-13H,14H2,1-4H3,(H,29,30)
• InChIKey: BRVGQPYDAFFJFU-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 278.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.80
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide?

The IUPAC name of 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide (CID 157442477) is 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide.

What is the SMILES notation for 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide?

The canonical SMILES for 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2cnc(OC)nc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2cnn(CCS(C)(=O)=O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide?

The InChIKey is BRVGQPYDAFFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4S.C26H28FN5O3S.C25H24FN5O2/c1-31(2,19-40-3)29-28(20-6-8-21(9-7-20)30(37)33-14-5-15-41(4,38)39)25-17-26-22(18-34-35-26)16-27(25)36(29)24-12-10-23(32)11-13-24;1-26(2,16-35-3)25-24(18-14-29-31(15-18)9-10-36(4,33)34)21-12-22-17(13-28-30-22)11-23(21)32(25)20-7-5-19(27)6-8-20;1-25(2,14-32-3)23-22(16-11-27-24(33-4)28-12-16)19-10-20-15(13-29-30-20)9-21(19)31(23)18-7-5-17(26)6-8-18/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,33,37)(H,34,35);5-8,11-15H,9-10,16H2,1-4H3,(H,28,30);5-13H,14H2,1-4H3,(H,29,30).

What are the key properties of 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide?

5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 1531.80 g/mol, XLogP of 14.91, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 157442477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).