(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

C26H31F2N7OS2 — CID 177049280

IUPAC(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(F)c2c(C3(F)CCN(C(=O)C(C)C)CC3)cc(SNC3(C)CC3)cn12
InChIInChI=1S/C26H31F2N7OS2/c1-15(2)22(36)34-10-8-26(28,9-11-34)17-12-16(38-33-24(3)4-5-24)13-35-18(17)19(27)32-21(35)20(30)37-23(31)25(14-29)6-7-25/h12-13,15,30-31,33H,4-11H2,1-3H3/b30-20-,31-23+
InChIKeyDMNCNXDMXHDVJG-KSQZJIOUSA-N
MW559.71 g/mol
LogP5.41
Rot. Bonds7

About (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049280) has the molecular formula C26H31F2N7OS2 and a molecular weight of 559.71 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
PubChem CID177049280
Molecular FormulaC26H31F2N7OS2
Molecular Weight559.71 g/mol
Exact Mass559.20
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(F)c2c(C3(F)CCN(C(=O)C(C)C)CC3)cc(SNC3(C)CC3)cn12
InChIInChI=1S/C26H31F2N7OS2/c1-15(2)22(36)34-10-8-26(28,9-11-34)17-12-16(38-33-24(3)4-5-24)13-35-18(17)19(27)32-21(35)20(30)37-23(31)25(14-29)6-7-25/h12-13,15,30-31,33H,4-11H2,1-3H3/b30-20-,31-23+
InChIKeyDMNCNXDMXHDVJG-KSQZJIOUSA-N
XLogP5.41
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.41
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) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049280) is (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(F)c2c(C3(F)CCN(C(=O)C(C)C)CC3)cc(SNC3(C)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The InChIKey is DMNCNXDMXHDVJG-KSQZJIOUSA-N. The full InChI is InChI=1S/C26H31F2N7OS2/c1-15(2)22(36)34-10-8-26(28,9-11-34)17-12-16(38-33-24(3)4-5-24)13-35-18(17)19(27)32-21(35)20(30)37-23(31)25(14-29)6-7-25/h12-13,15,30-31,33H,4-11H2,1-3H3/b30-20-,31-23+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 559.71 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 1-fluoro-8-[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).