(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide

C21H16F3N7O4S — CID 156880719

IUPAC(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide
SMILESCCS(=O)(=O)c1cc(/C(C#N)=N/OCC#N)cnc1-c1cn2c(=O)n(C3CC3)c(C(F)(F)F)cc2n1
InChIInChI=1S/C21H16F3N7O4S/c1-2-36(33,34)16-7-12(14(9-26)29-35-6-5-25)10-27-19(16)15-11-30-18(28-15)8-17(21(22,23)24)31(20(30)32)13-3-4-13/h7-8,10-11,13H,2-4,6H2,1H3/b29-14+
InChIKeyBUEVHPZHTZSIFU-IPPBACCNSA-N
MW519.47 g/mol
LogP2.47
Rot. Bonds7

About (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide

(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide (PubChem CID 156880719) has the molecular formula C21H16F3N7O4S and a molecular weight of 519.47 g/mol. Its IUPAC name is (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide.

Molecular Properties

Compound Name(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide
PubChem CID156880719
Molecular FormulaC21H16F3N7O4S
Molecular Weight519.47 g/mol
Exact Mass519.09
IUPAC Name(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide
SMILESCCS(=O)(=O)c1cc(/C(C#N)=N/OCC#N)cnc1-c1cn2c(=O)n(C3CC3)c(C(F)(F)F)cc2n1
InChIInChI=1S/C21H16F3N7O4S/c1-2-36(33,34)16-7-12(14(9-26)29-35-6-5-25)10-27-19(16)15-11-30-18(28-15)8-17(21(22,23)24)31(20(30)32)13-3-4-13/h7-8,10-11,13H,2-4,6H2,1H3/b29-14+
InChIKeyBUEVHPZHTZSIFU-IPPBACCNSA-N
XLogP2.47
TPSA155.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide?
The IUPAC name of (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide (CID 156880719) is (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide.
What is the SMILES notation for (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide?
The canonical SMILES for (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide is CCS(=O)(=O)c1cc(/C(C#N)=N/OCC#N)cnc1-c1cn2c(=O)n(C3CC3)c(C(F)(F)F)cc2n1.
What is the InChIKey of (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide?
The InChIKey is BUEVHPZHTZSIFU-IPPBACCNSA-N. The full InChI is InChI=1S/C21H16F3N7O4S/c1-2-36(33,34)16-7-12(14(9-26)29-35-6-5-25)10-27-19(16)15-11-30-18(28-15)8-17(21(22,23)24)31(20(30)32)13-3-4-13/h7-8,10-11,13H,2-4,6H2,1H3/b29-14+.
What are the key properties of (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide?
(3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide has a molecular weight of 519.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(cyanomethoxy)-6-[6-cyclopropyl-5-oxo-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonylpyridine-3-carboximidoyl cyanide is sourced from PubChem (CID 156880719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).