2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide

C21H21F2N3O3S — CID 91354986

IUPAC2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCc1c(C)c(SCC(=O)Nc2ccccn2)n(Cc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C21H21F2N3O3S/c1-13-14(2)20(30-12-18(27)25-17-5-3-4-10-24-17)26(19(13)28)11-15-6-8-16(9-7-15)29-21(22)23/h3-10,21,28H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyKBZVXDPBVRBVKZ-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.59
Rot. Bonds8

About 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide

2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide (PubChem CID 91354986) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
PubChem CID91354986
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCc1c(C)c(SCC(=O)Nc2ccccn2)n(Cc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C21H21F2N3O3S/c1-13-14(2)20(30-12-18(27)25-17-5-3-4-10-24-17)26(19(13)28)11-15-6-8-16(9-7-15)29-21(22)23/h3-10,21,28H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyKBZVXDPBVRBVKZ-UHFFFAOYSA-N
XLogP4.59
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 91062978
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007817
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7579800
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
2-methylsulfanyl-N-pyridin-2-ylacetamide
CID 130725350
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
N-pyridin-2-yl-2-(trifluoromethylsulfanyl)acetamide
CID 2319940
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126179488

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide (CID 91354986) is 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide is Cc1c(C)c(SCC(=O)Nc2ccccn2)n(Cc2ccc(OC(F)F)cc2)c1O.
What is the InChIKey of 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide?
The InChIKey is KBZVXDPBVRBVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-13-14(2)20(30-12-18(27)25-17-5-3-4-10-24-17)26(19(13)28)11-15-6-8-16(9-7-15)29-21(22)23/h3-10,21,28H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide?
2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide has a molecular weight of 433.48 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide is sourced from PubChem (CID 91354986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).