6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile

C22H22ClFN6O2S — CID 149479036

IUPAC6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C22H22ClFN6O2S/c1-22(13-33(32)28-6-2-3-7-30(33)21(26)29-22)16-8-14(4-5-18(16)24)10-19(31)20-17(23)9-15(11-25)12-27-20/h4-5,8-9,12H,2-3,6-7,10,13H2,1H3,(H2,26,29)/t22-,33+/m0/s1
InChIKeyZCWNPVNHFBVGDM-ULKXQASOSA-N
MW488.98 g/mol
LogP3.19
Rot. Bonds4

About 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile

6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile (PubChem CID 149479036) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
PubChem CID149479036
Molecular FormulaC22H22ClFN6O2S
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C22H22ClFN6O2S/c1-22(13-33(32)28-6-2-3-7-30(33)21(26)29-22)16-8-14(4-5-18(16)24)10-19(31)20-17(23)9-15(11-25)12-27-20/h4-5,8-9,12H,2-3,6-7,10,13H2,1H3,(H2,26,29)/t22-,33+/m0/s1
InChIKeyZCWNPVNHFBVGDM-ULKXQASOSA-N
XLogP3.19
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile with MolForge

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Related Compounds

6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161191920
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414
6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 162087791
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
6-[(Z)-2-[3-[(5R)-3-amino-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
CID 135125450
(1R,10R)-10-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
CID 122660246
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
N-[6-[(1R,10S)-8-amino-10-(fluoromethyl)-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 135205776
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
CID 135125921
5-amino-6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-fluoropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161428296
2-[3-[(4R)-2-amino-4-ethynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
CID 118399142

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile (CID 149479036) is 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile is C[C@@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1.
What is the InChIKey of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The InChIKey is ZCWNPVNHFBVGDM-ULKXQASOSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S/c1-22(13-33(32)28-6-2-3-7-30(33)21(26)29-22)16-8-14(4-5-18(16)24)10-19(31)20-17(23)9-15(11-25)12-27-20/h4-5,8-9,12H,2-3,6-7,10,13H2,1H3,(H2,26,29)/t22-,33+/m0/s1.
What are the key properties of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile has a molecular weight of 488.98 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile is sourced from PubChem (CID 149479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).