2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide

C34H38FN7O6S — CID 67335575

IUPAC2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccc(C)cn4)CC3)cn2)cc1
InChIInChI=1S/C34H38FN7O6S/c1-23-3-11-31(37-20-23)42(34(44)40-25-5-10-30(35)29(19-25)33(36)43)26-13-16-41(17-14-26)22-24-4-12-32(38-21-24)48-27-6-8-28(9-7-27)49(45,46)39-15-18-47-2/h3-12,19-21,26,39H,13-18,22H2,1-2H3,(H2,36,43)(H,40,44)
InChIKeyCLMRZFRDVVDZKI-UHFFFAOYSA-N
MW691.79 g/mol
LogP4.44
Rot. Bonds13

About 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide

2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide (PubChem CID 67335575) has the molecular formula C34H38FN7O6S and a molecular weight of 691.79 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
PubChem CID67335575
Molecular FormulaC34H38FN7O6S
Molecular Weight691.79 g/mol
Exact Mass691.26
IUPAC Name2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccc(C)cn4)CC3)cn2)cc1
InChIInChI=1S/C34H38FN7O6S/c1-23-3-11-31(37-20-23)42(34(44)40-25-5-10-30(35)29(19-25)33(36)43)26-13-16-41(17-14-26)22-24-4-12-32(38-21-24)48-27-6-8-28(9-7-27)49(45,46)39-15-18-47-2/h3-12,19-21,26,39H,13-18,22H2,1-2H3,(H2,36,43)(H,40,44)
InChIKeyCLMRZFRDVVDZKI-UHFFFAOYSA-N
XLogP4.44
TPSA169.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.79
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide (CID 67335575) is 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide is COCCNS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccc(C)cn4)CC3)cn2)cc1.
What is the InChIKey of 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The InChIKey is CLMRZFRDVVDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O6S/c1-23-3-11-31(37-20-23)42(34(44)40-25-5-10-30(35)29(19-25)33(36)43)26-13-16-41(17-14-26)22-24-4-12-32(38-21-24)48-27-6-8-28(9-7-27)49(45,46)39-15-18-47-2/h3-12,19-21,26,39H,13-18,22H2,1-2H3,(H2,36,43)(H,40,44).
What are the key properties of 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide has a molecular weight of 691.79 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[[6-[4-(2-methoxyethylsulfamoyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide is sourced from PubChem (CID 67335575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).