5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide

C20H24F2N6O2S — CID 126723490

IUPAC5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide
SMILESC/N=C(\N)N1CCCCN=S1(=O)Cc1cc(NC(=O)c2ncc(F)cc2C)ccc1F
InChIInChI=1S/C20H24F2N6O2S/c1-13-9-15(21)11-25-18(13)19(29)27-16-5-6-17(22)14(10-16)12-31(30)26-7-3-4-8-28(31)20(23)24-2/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,23,24)(H,27,29)
InChIKeyRVUKWBIZFHSPIB-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.84
Rot. Bonds4

About 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide

5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide (PubChem CID 126723490) has the molecular formula C20H24F2N6O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide
PubChem CID126723490
Molecular FormulaC20H24F2N6O2S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide
SMILESC/N=C(\N)N1CCCCN=S1(=O)Cc1cc(NC(=O)c2ncc(F)cc2C)ccc1F
InChIInChI=1S/C20H24F2N6O2S/c1-13-9-15(21)11-25-18(13)19(29)27-16-5-6-17(22)14(10-16)12-31(30)26-7-3-4-8-28(31)20(23)24-2/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,23,24)(H,27,29)
InChIKeyRVUKWBIZFHSPIB-UHFFFAOYSA-N
XLogP2.84
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 67465305
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488585
N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 138722281
5-fluoro-3-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide
CID 146075209
N-[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 136542535
3,4-difluoro-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687739
N-(3-fluoro-4-methylphenyl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 71778546
3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137353120
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126755292
N-(3-chloro-4-methylphenyl)-3-fluoropyridine-2-carboxamide
CID 110474858

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide (CID 126723490) is 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide is C/N=C(\N)N1CCCCN=S1(=O)Cc1cc(NC(=O)c2ncc(F)cc2C)ccc1F.
What is the InChIKey of 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide?
The InChIKey is RVUKWBIZFHSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2S/c1-13-9-15(21)11-25-18(13)19(29)27-16-5-6-17(22)14(10-16)12-31(30)26-7-3-4-8-28(31)20(23)24-2/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,23,24)(H,27,29).
What are the key properties of 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide?
5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-fluoro-3-[[2-(N'-methylcarbamimidoyl)-1-oxo-1λ6-thia-2,7-diazacyclohept-7-en-1-yl]methyl]phenyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 126723490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).