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

C25H21FN4O2 — CID 155285226

IUPAC5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O
InChIInChI=1S/C25H21FN4O2/c1-13(2)24-22(16-8-14(3)23(25(31)32)27-11-16)19-10-20-15(12-28-29-20)9-21(19)30(24)18-6-4-17(26)5-7-18/h4-13H,1-3H3,(H,28,29)(H,31,32)
InChIKeyBIFLPVGZMQLSHG-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.84
Rot. Bonds4

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

5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 155285226) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID155285226
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O
InChIInChI=1S/C25H21FN4O2/c1-13(2)24-22(16-8-14(3)23(25(31)32)27-11-16)19-10-20-15(12-28-29-20)9-21(19)30(24)18-6-4-17(26)5-7-18/h4-13H,1-3H3,(H,28,29)(H,31,32)
InChIKeyBIFLPVGZMQLSHG-UHFFFAOYSA-N
XLogP5.84
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (CID 155285226) is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O.
What is the InChIKey of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is BIFLPVGZMQLSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-13(2)24-22(16-8-14(3)23(25(31)32)27-11-16)19-10-20-15(12-28-29-20)9-21(19)30(24)18-6-4-17(26)5-7-18/h4-13H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 155285226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).