6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)

C92H86F5N13O9 — CID 161438474

IUPAC6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)
SMILESN#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1n[nH]c2c([2H])c3c(CC([2H])([2H])C(=O)O)c(C([2H])(C)C)n(-c4ccc(F)cc4)c3c([2H])c12
InChIInChI=1S/C29H26F2N4O3.3C21H20FN3O2/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37;3*1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37);3*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/i;8D2,9D,10D,11D,12D;2*3D,4D,5D,6D
InChIKeyVYYMDDSYRYBRPZ-PPXVQJDCSA-N
MW1626.86 g/mol
LogP20.27
Rot. Bonds19

About 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)

6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) (PubChem CID 161438474) has the molecular formula C92H86F5N13O9 and a molecular weight of 1626.86 g/mol. Its IUPAC name is 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid).

Molecular Properties

Compound Name6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)
PubChem CID161438474
Molecular FormulaC92H86F5N13O9
Molecular Weight1626.86 g/mol
Exact Mass1625.75
IUPAC Name6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)
SMILESN#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1n[nH]c2c([2H])c3c(CC([2H])([2H])C(=O)O)c(C([2H])(C)C)n(-c4ccc(F)cc4)c3c([2H])c12
InChIInChI=1S/C29H26F2N4O3.3C21H20FN3O2/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37;3*1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37);3*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/i;8D2,9D,10D,11D,12D;2*3D,4D,5D,6D
InChIKeyVYYMDDSYRYBRPZ-PPXVQJDCSA-N
XLogP20.27
TPSA316.66 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001626.86
LogP ≤ 520.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?
The IUPAC name of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) (CID 161438474) is 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid).
What is the SMILES notation for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?
The canonical SMILES for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) is N#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1c([2H])c(-n2c(C(C)C)c(CCC(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.[2H]c1n[nH]c2c([2H])c3c(CC([2H])([2H])C(=O)O)c(C([2H])(C)C)n(-c4ccc(F)cc4)c3c([2H])c12.
What is the InChIKey of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?
The InChIKey is VYYMDDSYRYBRPZ-PPXVQJDCSA-N. The full InChI is InChI=1S/C29H26F2N4O3.3C21H20FN3O2/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37;3*1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37);3*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/i;8D2,9D,10D,11D,12D;2*3D,4D,5D,6D.
What are the key properties of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid)?
6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) has a molecular weight of 1626.86 g/mol, XLogP of 20.27, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;2,2-dideuterio-3-[3,4,8-trideuterio-6-(2-deuteriopropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;bis(3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid) is sourced from PubChem (CID 161438474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).