N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide

C23H17F2N3O5S — CID 171501349

IUPACN-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide
SMILESO=Cc1ccc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CCC3(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17F2N3O5S/c24-23(25)8-10-34(33)21-18(23)4-1-5-19(21)27(22(30)16-3-2-9-26-12-16)13-15-6-7-17(14-29)20(11-15)28(31)32/h1-7,9,11-12,14H,8,10,13H2
InChIKeyKELXNJKBLNTZFC-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.25
Rot. Bonds6

About N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide

N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide (PubChem CID 171501349) has the molecular formula C23H17F2N3O5S and a molecular weight of 485.47 g/mol. Its IUPAC name is N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide
PubChem CID171501349
Molecular FormulaC23H17F2N3O5S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC NameN-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide
SMILESO=Cc1ccc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CCC3(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17F2N3O5S/c24-23(25)8-10-34(33)21-18(23)4-1-5-19(21)27(22(30)16-3-2-9-26-12-16)13-15-6-7-17(14-29)20(11-15)28(31)32/h1-7,9,11-12,14H,8,10,13H2
InChIKeyKELXNJKBLNTZFC-UHFFFAOYSA-N
XLogP4.25
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-ethenyl-5-nitro-3-pyridinyl)methyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)pyridine-3-carboxamide
CID 171501694
N-[(2-amino-3-fluoroquinolin-7-yl)methyl]-N-(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-8-yl)pyridine-3-carboxamide
CID 171501289
N-[(2-aminoquinolin-7-yl)methyl]-N-(1,3-benzothiazol-7-yl)pyridine-3-carboxamide
CID 171502375
N-[(2-aminoquinolin-7-yl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 171501159
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-dimethylsulfinamoylphenyl)pyridine-3-carboxamide
CID 171501658
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
CID 171501060
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360828
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360894
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43967700
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide (CID 171501349) is N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide is O=Cc1ccc(CN(C(=O)c2cccnc2)c2cccc3c2S(=O)CCC3(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is KELXNJKBLNTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O5S/c24-23(25)8-10-34(33)21-18(23)4-1-5-19(21)27(22(30)16-3-2-9-26-12-16)13-15-6-7-17(14-29)20(11-15)28(31)32/h1-7,9,11-12,14H,8,10,13H2.
What are the key properties of N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide?
N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-1-oxo-2,3-dihydrothiochromen-8-yl)-N-[(4-formyl-3-nitrophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 171501349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).