(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C21H17FN6O2S — CID 146608029

IUPAC(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@H](c2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C21H17FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h2-10,12,17H,1H3,(H2,24,27,30)(H,25,26,29)/t17-,31?/m0/s1
InChIKeyWEHLZFYBHRNKJK-AUBGMPCYSA-N
MW436.47 g/mol
LogP3.36
Rot. Bonds3

About (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146608029) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146608029
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@H](c2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C21H17FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h2-10,12,17H,1H3,(H2,24,27,30)(H,25,26,29)/t17-,31?/m0/s1
InChIKeyWEHLZFYBHRNKJK-AUBGMPCYSA-N
XLogP3.36
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607473
3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426094
(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607446
6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile
CID 166838936
(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838946
(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991277
(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167550179
(3S)-N-(3-chloro-4-fluorophenyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607583
(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146608029) is (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@H](c2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.
What is the InChIKey of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is WEHLZFYBHRNKJK-AUBGMPCYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h2-10,12,17H,1H3,(H2,24,27,30)(H,25,26,29)/t17-,31?/m0/s1.
What are the key properties of (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146608029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).