(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate

C21H25FN8S2 — CID 177049253

IUPAC(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(N3CCNCC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C21H25FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-26-6-8-29)16-10-27-18(30(16)11-14)17(24)31-19(25)20(13-23)1-2-20/h9-11,24-26,28H,1-8,12H2/b24-17-,25-19+
InChIKeyFFEJQDRNYBFDIP-PAEGFYFRSA-N
MW472.62 g/mol
LogP3.18
Rot. Bonds7

About (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049253) has the molecular formula C21H25FN8S2 and a molecular weight of 472.62 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate
PubChem CID177049253
Molecular FormulaC21H25FN8S2
Molecular Weight472.62 g/mol
Exact Mass472.16
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(N3CCNCC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C21H25FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-26-6-8-29)16-10-27-18(30(16)11-14)17(24)31-19(25)20(13-23)1-2-20/h9-11,24-26,28H,1-8,12H2/b24-17-,25-19+
InChIKeyFFEJQDRNYBFDIP-PAEGFYFRSA-N
XLogP3.18
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049253) is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1ncc2c(N3CCNCC3)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate?
The InChIKey is FFEJQDRNYBFDIP-PAEGFYFRSA-N. The full InChI is InChI=1S/C21H25FN8S2/c22-12-21(3-4-21)28-32-14-9-15(29-7-5-26-6-8-29)16-10-27-18(30(16)11-14)17(24)31-19(25)20(13-23)1-2-20/h9-11,24-26,28H,1-8,12H2/b24-17-,25-19+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 472.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-piperazin-1-ylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).