5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile

C26H21F2N5O3S — CID 168844026

IUPAC5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C26H21F2N5O3S/c1-12-6-13(8-29)31-20(17(12)22(34)32-10-26(27,28)11-32)15-4-5-30-16-7-14(37-21(15)16)9-33-23(35)18-19(24(33)36)25(18,2)3/h4-7,18-19H,9-11H2,1-3H3
InChIKeyKZNQQYSBTUUQGH-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.77
Rot. Bonds4

About 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile

5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile (PubChem CID 168844026) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile
PubChem CID168844026
Molecular FormulaC26H21F2N5O3S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C26H21F2N5O3S/c1-12-6-13(8-29)31-20(17(12)22(34)32-10-26(27,28)11-32)15-4-5-30-16-7-14(37-21(15)16)9-33-23(35)18-19(24(33)36)25(18,2)3/h4-7,18-19H,9-11H2,1-3H3
InChIKeyKZNQQYSBTUUQGH-UHFFFAOYSA-N
XLogP3.77
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile with MolForge

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Related Compounds

1-[4-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581468
1-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581485
1-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]-4-methylpiperidine-4-carbonitrile
CID 142581660
(1S,5R)-3-[[7-[3-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 178273424
US12404279, Example 80.
CID 168844029
US12404279, Example 144.
CID 168844035
Example 77 [US12404279]
CID 168844043
US12404279, Example 140.
CID 168844044
US12404279, Example 156.
CID 168844047
US12404279, Example 143.
CID 168844054
US12404279, Example 108.
CID 168844060
US12404279, Example 82.
CID 168844068

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile (CID 168844026) is 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile is Cc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC(F)(F)C1.
What is the InChIKey of 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile?
The InChIKey is KZNQQYSBTUUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c1-12-6-13(8-29)31-20(17(12)22(34)32-10-26(27,28)11-32)15-4-5-30-16-7-14(37-21(15)16)9-33-23(35)18-19(24(33)36)25(18,2)3/h4-7,18-19H,9-11H2,1-3H3.
What are the key properties of 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile?
5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile has a molecular weight of 521.55 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoroazetidine-1-carbonyl)-6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 168844026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).