methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate

C22H22FN3O4S — CID 16660466

IUPACmethyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CSC2C(C)=C(C)C(=O)N2Cc2ccc(F)cc2)nc1
InChIInChI=1S/C22H22FN3O4S/c1-13-14(2)21(26(20(13)28)11-15-4-7-17(23)8-5-15)31-12-19(27)25-18-9-6-16(10-24-18)22(29)30-3/h4-10,21H,11-12H2,1-3H3,(H,24,25,27)
InChIKeyUQHAILVLMZBMGC-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.38
Rot. Bonds7

About methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate

methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate (PubChem CID 16660466) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate
PubChem CID16660466
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Namemethyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CSC2C(C)=C(C)C(=O)N2Cc2ccc(F)cc2)nc1
InChIInChI=1S/C22H22FN3O4S/c1-13-14(2)21(26(20(13)28)11-15-4-7-17(23)8-5-15)31-12-19(27)25-18-9-6-16(10-24-18)22(29)30-3/h4-10,21H,11-12H2,1-3H3,(H,24,25,27)
InChIKeyUQHAILVLMZBMGC-UHFFFAOYSA-N
XLogP3.38
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate (CID 16660466) is methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)CSC2C(C)=C(C)C(=O)N2Cc2ccc(F)cc2)nc1.
What is the InChIKey of methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate?
The InChIKey is UQHAILVLMZBMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-13-14(2)21(26(20(13)28)11-15-4-7-17(23)8-5-15)31-12-19(27)25-18-9-6-16(10-24-18)22(29)30-3/h4-10,21H,11-12H2,1-3H3,(H,24,25,27).
What are the key properties of methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 16660466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).