(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

C23H26FN7S2 — CID 177049268

IUPAC(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C34CCNCC3C4)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C23H26FN7S2/c24-12-22(3-4-22)30-33-15-7-16(23-5-6-28-9-14(23)8-23)17-10-29-19(31(17)11-15)18(26)32-20(27)21(13-25)1-2-21/h7,10-11,14,26-28,30H,1-6,8-9,12H2/b26-18-,27-20+
InChIKeySUFNVBCIGWXKHL-ICNIPSTASA-N
MW483.64 g/mol
LogP4.02
Rot. Bonds7

About (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049268) has the molecular formula C23H26FN7S2 and a molecular weight of 483.64 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
PubChem CID177049268
Molecular FormulaC23H26FN7S2
Molecular Weight483.64 g/mol
Exact Mass483.17
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C34CCNCC3C4)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C23H26FN7S2/c24-12-22(3-4-22)30-33-15-7-16(23-5-6-28-9-14(23)8-23)17-10-29-19(31(17)11-15)18(26)32-20(27)21(13-25)1-2-21/h7,10-11,14,26-28,30H,1-6,8-9,12H2/b26-18-,27-20+
InChIKeySUFNVBCIGWXKHL-ICNIPSTASA-N
XLogP4.02
TPSA112.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049268) is (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(C34CCNCC3C4)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The InChIKey is SUFNVBCIGWXKHL-ICNIPSTASA-N. The full InChI is InChI=1S/C23H26FN7S2/c24-12-22(3-4-22)30-33-15-7-16(23-5-6-28-9-14(23)8-23)17-10-29-19(31(17)11-15)18(26)32-20(27)21(13-25)1-2-21/h7,10-11,14,26-28,30H,1-6,8-9,12H2/b26-18-,27-20+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 483.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 8-(3-azabicyclo[4.1.0]heptan-6-yl)-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).