4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide

C93H91F3N14O11S2 — CID 158467390

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide (PubChem CID 158467390) has the molecular formula C93H91F3N14O11S2 and a molecular weight of 1701.97 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide
• PubChem CID: 158467390
• Molecular Formula: C93H91F3N14O11S2
• Molecular Weight: 1701.97 g/mol
• Exact Mass: 1700.64
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)CCCNC(C)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)NCC3(O)COC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C32H33FN4O3.C31H31FN4O4.C30H27FN6O4S2/c1-20(38)34-15-5-6-29(39)21-7-9-22(10-8-21)30-26-17-27-23(18-35-36-27)16-28(26)37(25-13-11-24(33)12-14-25)31(30)32(2,3)19-40-4;1-30(2,16-39-3)28-27(19-4-6-20(7-5-19)29(37)33-15-31(38)17-40-18-31)24-13-25-21(14-34-35-25)12-26(24)36(28)23-10-8-22(32)9-11-23;1-30(2,16-41-3)26-25(17-5-7-18(8-6-17)27(38)33-28-35-36-29(42-28)43(4,39)40)22-14-23-19(15-32-34-23)13-24(22)37(26)21-11-9-20(31)10-12-21/h7-14,16-18H,5-6,15,19H2,1-4H3,(H,34,38)(H,35,36);4-14,38H,15-18H2,1-3H3,(H,33,37)(H,34,35);5-15H,16H2,1-4H3,(H,32,34)(H,33,35,38)
• InChIKey: HFXQMGXBDKBVOZ-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 322.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.97
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide (CID 158467390) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide.

What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide is COCC(C)(C)c1c(-c2ccc(C(=O)CCCNC(C)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)NCC3(O)COC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

The InChIKey is HFXQMGXBDKBVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3.C31H31FN4O4.C30H27FN6O4S2/c1-20(38)34-15-5-6-29(39)21-7-9-22(10-8-21)30-26-17-27-23(18-35-36-27)16-28(26)37(25-13-11-24(33)12-14-25)31(30)32(2,3)19-40-4;1-30(2,16-39-3)28-27(19-4-6-20(7-5-19)29(37)33-15-31(38)17-40-18-31)24-13-25-21(14-34-35-25)12-26(24)36(28)23-10-8-22(32)9-11-23;1-30(2,16-41-3)26-25(17-5-7-18(8-6-17)27(38)33-28-35-36-29(42-28)43(4,39)40)22-14-23-19(15-32-34-23)13-24(22)37(26)21-11-9-20(31)10-12-21/h7-14,16-18H,5-6,15,19H2,1-4H3,(H,34,38)(H,35,36);4-14,38H,15-18H2,1-3H3,(H,33,37)(H,34,35);5-15H,16H2,1-4H3,(H,32,34)(H,33,35,38).

What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide?

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide has a molecular weight of 1701.97 g/mol, XLogP of 16.81, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide;N-[4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-oxobutyl]acetamide is sourced from PubChem (CID 158467390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).