ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane

C28H44F3N3O4S — CID 144651963

IUPACethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane
SMILESCC.CC.COCCF.[H]/N=C(\CCC)C(C)(C)S(=O)(=O)C(C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
InChIInChI=1S/C21H25F2N3O3S.C3H7FO.2C2H6/c1-5-6-19(24)21(3,4)30(28,29)13(2)16-11-15(8-9-17(16)23)26-20(27)18-10-7-14(22)12-25-18;1-5-3-2-4;2*1-2/h7-13,24H,5-6H2,1-4H3,(H,26,27);2-3H2,1H3;2*1-2H3/b24-19+;;;
InChIKeyRONPBHQRSNBFRB-KJTJXERASA-N
MW575.74 g/mol
LogP7.34
Rot. Bonds10

About ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane

ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane (PubChem CID 144651963) has the molecular formula C28H44F3N3O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane.

Molecular Properties

Compound Nameethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane
PubChem CID144651963
Molecular FormulaC28H44F3N3O4S
Molecular Weight575.74 g/mol
Exact Mass575.30
IUPAC Nameethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane
SMILESCC.CC.COCCF.[H]/N=C(\CCC)C(C)(C)S(=O)(=O)C(C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
InChIInChI=1S/C21H25F2N3O3S.C3H7FO.2C2H6/c1-5-6-19(24)21(3,4)30(28,29)13(2)16-11-15(8-9-17(16)23)26-20(27)18-10-7-14(22)12-25-18;1-5-3-2-4;2*1-2/h7-13,24H,5-6H2,1-4H3,(H,26,27);2-3H2,1H3;2*1-2H3/b24-19+;;;
InChIKeyRONPBHQRSNBFRB-KJTJXERASA-N
XLogP7.34
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]pyridine-2-carboxamide
CID 144651865
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
N-(2,5-difluorophenyl)-5-(propylamino)pyridine-2-carboxamide
CID 104639737
N-(2-propan-2-yloxyethyl)-5-(propylamino)pyridine-2-carboxamide
CID 104765582
N-(3-fluorophenyl)-5-(propylamino)pyridine-2-carboxamide
CID 109179399
N-(3-chloro-4-fluorophenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195858
N-(4-methoxybutan-2-yl)-5-(propylamino)pyridine-2-carboxamide
CID 104641554
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 123883139
N-(3,5-dimethylphenyl)-5-(2-methoxyethylamino)pyridine-2-carboxamide
CID 109184098
5-(butylamino)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109180928
[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate
CID 139564319

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane?
The IUPAC name of ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane (CID 144651963) is ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane.
What is the SMILES notation for ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane?
The canonical SMILES for ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane is CC.CC.COCCF.[H]/N=C(\CCC)C(C)(C)S(=O)(=O)C(C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F.
What is the InChIKey of ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane?
The InChIKey is RONPBHQRSNBFRB-KJTJXERASA-N. The full InChI is InChI=1S/C21H25F2N3O3S.C3H7FO.2C2H6/c1-5-6-19(24)21(3,4)30(28,29)13(2)16-11-15(8-9-17(16)23)26-20(27)18-10-7-14(22)12-25-18;1-5-3-2-4;2*1-2/h7-13,24H,5-6H2,1-4H3,(H,26,27);2-3H2,1H3;2*1-2H3/b24-19+;;;.
What are the key properties of ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane?
ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane has a molecular weight of 575.74 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane is sourced from PubChem (CID 144651963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).