3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

C99H88F4N12O9 — CID 158385157

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 158385157) has the molecular formula C99H88F4N12O9 and a molecular weight of 1665.86 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 158385157
• Molecular Formula: C99H88F4N12O9
• Molecular Weight: 1665.86 g/mol
• Exact Mass: 1664.67
• IUPAC Name: 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: C=C(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.C=C(C)c1c(C23CC(C(=O)OC)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)C12CC(c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)(C1)C2
• InChI: InChI=1S/C26H24FN3O3.C25H22FN3O2.C24H22FN3O2.C24H20FN3O2/c27-17-1-3-18(4-2-17)30-21-9-16-11-28-29-20(16)10-19(21)22(23(30)15-5-7-33-8-6-15)25-12-26(13-25,14-25)24(31)32;1-14(2)22-21(24-11-25(12-24,13-24)23(30)31-3)18-9-19-15(10-27-28-19)8-20(18)29(22)17-6-4-16(26)5-7-17;2*1-13(2)21-20(23-10-24(11-23,12-23)22(29)30)17-8-18-14(9-26-27-18)7-19(17)28(21)16-5-3-15(25)4-6-16/h1-4,9-11,15H,5-8,12-14H2,(H,28,29)(H,31,32);4-10H,1,11-13H2,2-3H3,(H,27,28);3-9,13H,10-12H2,1-2H3,(H,26,27)(H,29,30);3-9H,1,10-12H2,2H3,(H,26,27)(H,29,30)
• InChIKey: GWGWKWGPYBHVES-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 281.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.86
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 158385157) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is C=C(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.C=C(C)c1c(C23CC(C(=O)OC)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)C12CC(c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)(C1)C2.

What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is GWGWKWGPYBHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.C25H22FN3O2.C24H22FN3O2.C24H20FN3O2/c27-17-1-3-18(4-2-17)30-21-9-16-11-28-29-20(16)10-19(21)22(23(30)15-5-7-33-8-6-15)25-12-26(13-25,14-25)24(31)32;1-14(2)22-21(24-11-25(12-24,13-24)23(30)31-3)18-9-19-15(10-27-28-19)8-20(18)29(22)17-6-4-16(26)5-7-17;2*1-13(2)21-20(23-10-24(11-23,12-23)22(29)30)17-8-18-14(9-26-27-18)7-19(17)28(21)16-5-3-15(25)4-6-16/h1-4,9-11,15H,5-8,12-14H2,(H,28,29)(H,31,32);4-10H,1,11-13H2,2-3H3,(H,27,28);3-9,13H,10-12H2,1-2H3,(H,26,27)(H,29,30);3-9H,1,10-12H2,2H3,(H,26,27)(H,29,30).

What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 1665.86 g/mol, XLogP of 20.78, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 158385157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).