6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C28H28FN3O3 — CID 146486246

IUPAC6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C28H28FN3O3/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34)
InChIKeySTXDTDOWCMHOKN-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.90
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486246) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486246
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C28H28FN3O3/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34)
InChIKeySTXDTDOWCMHOKN-UHFFFAOYSA-N
XLogP5.90
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486246) is 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is STXDTDOWCMHOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34).
What are the key properties of 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).