bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)

C104H104F4N12O12 — CID 160800671

About bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)

bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid) (PubChem CID 160800671) has the molecular formula C104H104F4N12O12 and a molecular weight of 1790.04 g/mol. Its IUPAC name is bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid).

Molecular Properties

• Compound Name: bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)
• PubChem CID: 160800671
• Molecular Formula: C104H104F4N12O12
• Molecular Weight: 1790.04 g/mol
• Exact Mass: 1788.78
• IUPAC Name: bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)
• SMILES: CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
• InChI: InChI=1S/4C26H26FN3O3/c2*1-26(25(31)32)12-17(13-26)23-20-11-21-16(14-28-29-21)10-22(20)30(19-4-2-18(27)3-5-19)24(23)15-6-8-33-9-7-15;2*27-19-1-3-20(4-2-19)30-24-12-18-14-28-29-23(18)13-21(24)22(11-15-9-17(10-15)26(31)32)25(30)16-5-7-33-8-6-16/h2*2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H,28,29)(H,31,32);2*1-4,12-17H,5-11H2,(H,28,29)(H,31,32)
• InChIKey: SDAJLBLAGGVXNN-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 320.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.04
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)?

The IUPAC name of bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid) (CID 160800671) is bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid).

What is the SMILES notation for bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)?

The canonical SMILES for bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid) is CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.CC1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.

What is the InChIKey of bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)?

The InChIKey is SDAJLBLAGGVXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H26FN3O3/c2*1-26(25(31)32)12-17(13-26)23-20-11-21-16(14-28-29-21)10-22(20)30(19-4-2-18(27)3-5-19)24(23)15-6-8-33-9-7-15;2*27-19-1-3-20(4-2-19)30-24-12-18-14-28-29-23(18)13-21(24)22(11-15-9-17(10-15)26(31)32)25(30)16-5-7-33-8-6-16/h2*2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H,28,29)(H,31,32);2*1-4,12-17H,5-11H2,(H,28,29)(H,31,32).

What are the key properties of bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)?

bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid) has a molecular weight of 1790.04 g/mol, XLogP of 21.40, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid) is sourced from PubChem (CID 160800671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).