N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

C22H17F2N3O2S — CID 78901674

IUPACN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)c3cccnc3SC(F)F)c2)cc1
InChIInChI=1S/C22H17F2N3O2S/c23-22(24)30-21-19(5-2-12-26-21)20(28)27-17-4-1-3-16(13-17)14-29-18-8-6-15(7-9-18)10-11-25/h1-9,12-13,22H,10,14H2,(H,27,28)
InChIKeyHRKABYCSBUXDMY-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.29
Rot. Bonds8

About N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 78901674) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID78901674
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)c3cccnc3SC(F)F)c2)cc1
InChIInChI=1S/C22H17F2N3O2S/c23-22(24)30-21-19(5-2-12-26-21)20(28)27-17-4-1-3-16(13-17)14-29-18-8-6-15(7-9-18)10-11-25/h1-9,12-13,22H,10,14H2,(H,27,28)
InChIKeyHRKABYCSBUXDMY-UHFFFAOYSA-N
XLogP5.29
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
CID 112836203
2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55954790
N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 38614359
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 87005435
2-(difluoromethylsulfanyl)-N-(3-methylsulfonylphenyl)pyridine-3-carboxamide
CID 134013198
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]cyclopentanecarboxamide
CID 154833379
2-(difluoromethylsulfanyl)-N'-[5-(phenoxymethyl)furan-2-carbonyl]pyridine-3-carbohydrazide
CID 24553921
2-methylsulfanyl-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 2446896
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 112843389
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
N-[4-(cyanomethoxy)phenyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47847759
2-(difluoromethylsulfanyl)-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 55972392

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (CID 78901674) is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is N#CCc1ccc(OCc2cccc(NC(=O)c3cccnc3SC(F)F)c2)cc1.
What is the InChIKey of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is HRKABYCSBUXDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c23-22(24)30-21-19(5-2-12-26-21)20(28)27-17-4-1-3-16(13-17)14-29-18-8-6-15(7-9-18)10-11-25/h1-9,12-13,22H,10,14H2,(H,27,28).
What are the key properties of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 78901674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).