3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid

C19H23FN4O2 — CID 166631328

IUPAC3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCC2(CCN(c3cc(C(=O)O)ccc3F)C2)C1
InChIInChI=1S/C19H23FN4O2/c1-12-17(13(2)22-21-12)24-8-6-19(11-24)5-7-23(10-19)16-9-14(18(25)26)3-4-15(16)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyVXJXXEOFPBZZCI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.97
Rot. Bonds3

About 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid

3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid (PubChem CID 166631328) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid
PubChem CID166631328
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCC2(CCN(c3cc(C(=O)O)ccc3F)C2)C1
InChIInChI=1S/C19H23FN4O2/c1-12-17(13(2)22-21-12)24-8-6-19(11-24)5-7-23(10-19)16-9-14(18(25)26)3-4-15(16)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyVXJXXEOFPBZZCI-UHFFFAOYSA-N
XLogP2.97
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid (CID 166631328) is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid is Cc1n[nH]c(C)c1N1CCC2(CCN(c3cc(C(=O)O)ccc3F)C2)C1.
What is the InChIKey of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid?
The InChIKey is VXJXXEOFPBZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-12-17(13(2)22-21-12)24-8-6-19(11-24)5-7-23(10-19)16-9-14(18(25)26)3-4-15(16)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid?
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 166631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).