(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

C25H29FN6O2 — CID 130444546

IUPAC(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccn(C4CCC4)n3)=C(c3ncn[nH]3)C(=O)N2)c(F)c1
InChIInChI=1S/C25H29FN6O2/c1-3-4-12-34-17-8-9-19(20(26)13-17)25(2)14-18(21-10-11-32(31-21)16-6-5-7-16)22(24(33)29-25)23-27-15-28-30-23/h8-11,13,15-16H,3-7,12,14H2,1-2H3,(H,29,33)(H,27,28,30)/t25-/m0/s1
InChIKeyQUOQTSHESVYUCD-VWLOTQADSA-N
MW464.55 g/mol
LogP4.39
Rot. Bonds8

About (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444546) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
PubChem CID130444546
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccn(C4CCC4)n3)=C(c3ncn[nH]3)C(=O)N2)c(F)c1
InChIInChI=1S/C25H29FN6O2/c1-3-4-12-34-17-8-9-19(20(26)13-17)25(2)14-18(21-10-11-32(31-21)16-6-5-7-16)22(24(33)29-25)23-27-15-28-30-23/h8-11,13,15-16H,3-7,12,14H2,1-2H3,(H,29,33)(H,27,28,30)/t25-/m0/s1
InChIKeyQUOQTSHESVYUCD-VWLOTQADSA-N
XLogP4.39
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444546) is (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc([C@]2(C)CC(c3ccn(C4CCC4)n3)=C(c3ncn[nH]3)C(=O)N2)c(F)c1.
What is the InChIKey of (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The InChIKey is QUOQTSHESVYUCD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-3-4-12-34-17-8-9-19(20(26)13-17)25(2)14-18(21-10-11-32(31-21)16-6-5-7-16)22(24(33)29-25)23-27-15-28-30-23/h8-11,13,15-16H,3-7,12,14H2,1-2H3,(H,29,33)(H,27,28,30)/t25-/m0/s1.
What are the key properties of (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 464.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).