5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid

C22H25FN4O2 — CID 68748684

IUPAC5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid
SMILESO=C(O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21
InChIInChI=1S/C22H25FN4O2/c23-20-6-4-16(12-18(20)14-24-8-3-11-26-9-1-2-10-26)17-5-7-21-19(13-17)15-25-27(21)22(28)29/h4-7,12-13,15,24H,1-3,8-11,14H2,(H,28,29)
InChIKeyGQVHEXCPZARTAW-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds7

About 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid

5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid (PubChem CID 68748684) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid
PubChem CID68748684
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid
SMILESO=C(O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21
InChIInChI=1S/C22H25FN4O2/c23-20-6-4-16(12-18(20)14-24-8-3-11-26-9-1-2-10-26)17-5-7-21-19(13-17)15-25-27(21)22(28)29/h4-7,12-13,15,24H,1-3,8-11,14H2,(H,28,29)
InChIKeyGQVHEXCPZARTAW-UHFFFAOYSA-N
XLogP3.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid?
The IUPAC name of 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid (CID 68748684) is 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid.
What is the SMILES notation for 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid?
The canonical SMILES for 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid is O=C(O)n1ncc2cc(-c3ccc(F)c(CNCCCN4CCCC4)c3)ccc21.
What is the InChIKey of 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid?
The InChIKey is GQVHEXCPZARTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-20-6-4-16(12-18(20)14-24-8-3-11-26-9-1-2-10-26)17-5-7-21-19(13-17)15-25-27(21)22(28)29/h4-7,12-13,15,24H,1-3,8-11,14H2,(H,28,29).
What are the key properties of 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid?
5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]indazole-1-carboxylic acid is sourced from PubChem (CID 68748684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).