methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate

C24H23FN2O4S — CID 69434154

IUPACmethyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Sc3ccccc3F)cc(OC(C)C)c2C)nc1
InChIInChI=1S/C24H23FN2O4S/c1-14(2)31-20-12-17(32-21-8-6-5-7-19(21)25)11-18(15(20)3)23(28)27-22-10-9-16(13-26-22)24(29)30-4/h5-14H,1-4H3,(H,26,27,28)
InChIKeyLFWBOGAUBJSDSN-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.51
Rot. Bonds7

About methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate

methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate (PubChem CID 69434154) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate
PubChem CID69434154
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Namemethyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Sc3ccccc3F)cc(OC(C)C)c2C)nc1
InChIInChI=1S/C24H23FN2O4S/c1-14(2)31-20-12-17(32-21-8-6-5-7-19(21)25)11-18(15(20)3)23(28)27-22-10-9-16(13-26-22)24(29)30-4/h5-14H,1-4H3,(H,26,27,28)
InChIKeyLFWBOGAUBJSDSN-UHFFFAOYSA-N
XLogP5.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate (CID 69434154) is methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)c2cc(Sc3ccccc3F)cc(OC(C)C)c2C)nc1.
What is the InChIKey of methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate?
The InChIKey is LFWBOGAUBJSDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-14(2)31-20-12-17(32-21-8-6-5-7-19(21)25)11-18(15(20)3)23(28)27-22-10-9-16(13-26-22)24(29)30-4/h5-14H,1-4H3,(H,26,27,28).
What are the key properties of methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate?
methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(2-fluorophenyl)sulfanyl-2-methyl-3-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 69434154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).