N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide

C27H31FN4O5S — CID 70685619

IUPACN-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C27H31FN4O5S/c1-18(2)10-12-36-23-14-20(27(33)29-26-13-19(3)31(4)30-26)15-24(16-23)37-22-5-7-25(8-6-22)38(34,35)32-11-9-21(28)17-32/h5-8,10,13-16,21H,9,11-12,17H2,1-4H3,(H,29,30,33)/t21-/m0/s1
InChIKeyKIEQDRSOYHECPG-NRFANRHFSA-N
MW542.63 g/mol
LogP4.85
Rot. Bonds9

About N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide

N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide (PubChem CID 70685619) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
PubChem CID70685619
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC NameN-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C27H31FN4O5S/c1-18(2)10-12-36-23-14-20(27(33)29-26-13-19(3)31(4)30-26)15-24(16-23)37-22-5-7-25(8-6-22)38(34,35)32-11-9-21(28)17-32/h5-8,10,13-16,21H,9,11-12,17H2,1-4H3,(H,29,30,33)/t21-/m0/s1
InChIKeyKIEQDRSOYHECPG-NRFANRHFSA-N
XLogP4.85
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide (CID 70685619) is N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1.
What is the InChIKey of N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The InChIKey is KIEQDRSOYHECPG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-18(2)10-12-36-23-14-20(27(33)29-26-13-19(3)31(4)30-26)15-24(16-23)37-22-5-7-25(8-6-22)38(34,35)32-11-9-21(28)17-32/h5-8,10,13-16,21H,9,11-12,17H2,1-4H3,(H,29,30,33)/t21-/m0/s1.
What are the key properties of N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide has a molecular weight of 542.63 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide is sourced from PubChem (CID 70685619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).