N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline

C28H31FN4O4S — CID 171645788

IUPACN-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline
SMILESCC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(=O)C4COC4)cc23)cc1F
InChIInChI=1S/C20H18FNO3S.C8H13N3O/c1-2-13-3-4-14(9-18(13)21)25-20-7-8-22-19-6-5-15(10-17(19)20)26(23)16-11-24-12-16;1-8(2,3)11-5-7(4-10-11)9-6-12/h3-10,16H,2,11-12H2,1H3;4-6H,1-3H3,(H,9,12)
InChIKeyRGPIBKYIOVSSAH-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.44
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline

N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline (PubChem CID 171645788) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline
PubChem CID171645788
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC NameN-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline
SMILESCC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(=O)C4COC4)cc23)cc1F
InChIInChI=1S/C20H18FNO3S.C8H13N3O/c1-2-13-3-4-14(9-18(13)21)25-20-7-8-22-19-6-5-15(10-17(19)20)26(23)16-11-24-12-16;1-8(2,3)11-5-7(4-10-11)9-6-12/h3-10,16H,2,11-12H2,1H3;4-6H,1-3H3,(H,9,12)
InChIKeyRGPIBKYIOVSSAH-UHFFFAOYSA-N
XLogP5.44
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline
CID 171645712
1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane
CID 171646252
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032267
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-(oxetan-3-yl)quinoline-6-carboxamide
CID 171646063
N-(1-tert-butylpyrazol-4-yl)-3-quinolin-4-yloxybenzamide
CID 155778849
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032355
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032284

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline (CID 171645788) is N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline is CC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(=O)C4COC4)cc23)cc1F.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline?
The InChIKey is RGPIBKYIOVSSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S.C8H13N3O/c1-2-13-3-4-14(9-18(13)21)25-20-7-8-22-19-6-5-15(10-17(19)20)26(23)16-11-24-12-16;1-8(2,3)11-5-7(4-10-11)9-6-12/h3-10,16H,2,11-12H2,1H3;4-6H,1-3H3,(H,9,12).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline?
N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline has a molecular weight of 538.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline is sourced from PubChem (CID 171645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).