6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid

C25H21FN4O3 — CID 155317805

IUPAC6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)O)cnc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C25H21FN4O3/c1-13(2)24-22(23-21(33-3)9-15(11-27-23)25(31)32)18-10-19-14(12-28-29-19)8-20(18)30(24)17-6-4-16(26)5-7-17/h4-13H,1-3H3,(H,28,29)(H,31,32)
InChIKeyRTSQDWCKVHZYAA-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.54
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid

6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid (PubChem CID 155317805) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid
PubChem CID155317805
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(C(=O)O)cnc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C25H21FN4O3/c1-13(2)24-22(23-21(33-3)9-15(11-27-23)25(31)32)18-10-19-14(12-28-29-19)8-20(18)30(24)17-6-4-16(26)5-7-17/h4-13H,1-3H3,(H,28,29)(H,31,32)
InChIKeyRTSQDWCKVHZYAA-UHFFFAOYSA-N
XLogP5.54
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid (CID 155317805) is 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid is COc1cc(C(=O)O)cnc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid?
The InChIKey is RTSQDWCKVHZYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-13(2)24-22(23-21(33-3)9-15(11-27-23)25(31)32)18-10-19-14(12-28-29-19)8-20(18)30(24)17-6-4-16(26)5-7-17/h4-13H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid?
6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 155317805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).