4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide

C27H33FN6O4S — CID 165122329

IUPAC4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide
SMILESCN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NCc3ccnn3C)cc2)CC1
InChIInChI=1S/C27H33FN6O4S/c1-33-15-12-19(13-16-33)17-25(32-26(35)20-3-5-21(28)6-4-20)27(36)31-22-7-9-24(10-8-22)39(37,38)30-18-23-11-14-29-34(23)2/h3-11,14,19,25,30H,12-13,15-18H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyHINRUWSNKLRIDH-VWLOTQADSA-N
MW556.66 g/mol
LogP2.51
Rot. Bonds10

About 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide

4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide (PubChem CID 165122329) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide
PubChem CID165122329
Molecular FormulaC27H33FN6O4S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC Name4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide
SMILESCN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NCc3ccnn3C)cc2)CC1
InChIInChI=1S/C27H33FN6O4S/c1-33-15-12-19(13-16-33)17-25(32-26(35)20-3-5-21(28)6-4-20)27(36)31-22-7-9-24(10-8-22)39(37,38)30-18-23-11-14-29-34(23)2/h3-11,14,19,25,30H,12-13,15-18H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyHINRUWSNKLRIDH-VWLOTQADSA-N
XLogP2.51
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide (CID 165122329) is 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide is CN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NCc3ccnn3C)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide?
The InChIKey is HINRUWSNKLRIDH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-33-15-12-19(13-16-33)17-25(32-26(35)20-3-5-21(28)6-4-20)27(36)31-22-7-9-24(10-8-22)39(37,38)30-18-23-11-14-29-34(23)2/h3-11,14,19,25,30H,12-13,15-18H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide has a molecular weight of 556.66 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 165122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).