4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline

C22H27FN4O — CID 175780001

IUPAC4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCCCCCn3cccn3)c2)c1N
InChIInChI=1S/C22H27FN4O/c1-16(2)19-14-18(23)15-20(22(19)24)17-7-9-25-21(13-17)28-12-5-3-4-10-27-11-6-8-26-27/h6-9,11,13-16H,3-5,10,12,24H2,1-2H3
InChIKeyXXQVWDPXLIZAIG-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.04
Rot. Bonds9

About 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline

4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline (PubChem CID 175780001) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
PubChem CID175780001
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCCCCCn3cccn3)c2)c1N
InChIInChI=1S/C22H27FN4O/c1-16(2)19-14-18(23)15-20(22(19)24)17-7-9-25-21(13-17)28-12-5-3-4-10-27-11-6-8-26-27/h6-9,11,13-16H,3-5,10,12,24H2,1-2H3
InChIKeyXXQVWDPXLIZAIG-UHFFFAOYSA-N
XLogP5.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline?
The IUPAC name of 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline (CID 175780001) is 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline.
What is the SMILES notation for 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline?
The canonical SMILES for 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline is CC(C)c1cc(F)cc(-c2ccnc(OCCCCCn3cccn3)c2)c1N.
What is the InChIKey of 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline?
The InChIKey is XXQVWDPXLIZAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16(2)19-14-18(23)15-20(22(19)24)17-7-9-25-21(13-17)28-12-5-3-4-10-27-11-6-8-26-27/h6-9,11,13-16H,3-5,10,12,24H2,1-2H3.
What are the key properties of 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline?
4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline has a molecular weight of 382.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline is sourced from PubChem (CID 175780001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).