(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate

C25H30F2N8OS2 — CID 177049331

IUPAC(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3(F)CCN(C(=O)N(C)C)CC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C25H30F2N8OS2/c1-33(2)22(36)34-9-7-25(27,8-10-34)17-11-16(38-32-24(14-26)5-6-24)13-35-18(12-31-20(17)35)19(29)37-21(30)23(15-28)3-4-23/h11-13,29-30,32H,3-10,14H2,1-2H3/b29-19-,30-21+
InChIKeyPQAVMRCNTORTRI-YZORCGJLSA-N
MW560.70 g/mol
LogP4.71
Rot. Bonds7

About (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate (PubChem CID 177049331) has the molecular formula C25H30F2N8OS2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate
PubChem CID177049331
Molecular FormulaC25H30F2N8OS2
Molecular Weight560.70 g/mol
Exact Mass560.20
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3(F)CCN(C(=O)N(C)C)CC3)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C25H30F2N8OS2/c1-33(2)22(36)34-9-7-25(27,8-10-34)17-11-16(38-32-24(14-26)5-6-24)13-35-18(12-31-20(17)35)19(29)37-21(30)23(15-28)3-4-23/h11-13,29-30,32H,3-10,14H2,1-2H3/b29-19-,30-21+
InChIKeyPQAVMRCNTORTRI-YZORCGJLSA-N
XLogP4.71
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.71
H-Bond Donors ≤ 53
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-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate (CID 177049331) is (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3(F)CCN(C(=O)N(C)C)CC3)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate?
The InChIKey is PQAVMRCNTORTRI-YZORCGJLSA-N. The full InChI is InChI=1S/C25H30F2N8OS2/c1-33(2)22(36)34-9-7-25(27,8-10-34)17-11-16(38-32-24(14-26)5-6-24)13-35-18(12-31-20(17)35)19(29)37-21(30)23(15-28)3-4-23/h11-13,29-30,32H,3-10,14H2,1-2H3/b29-19-,30-21+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate has a molecular weight of 560.70 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 8-[1-(dimethylcarbamoyl)-4-fluoropiperidin-4-yl]-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,2-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).