[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide

C29H35FN6O3 — CID 143183228

IUPAC[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C([NH-])=N/C([NH3+])c3cnccn3)C(=O)O2)cc1F
InChIInChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26H,3-6,9-10,14-15,33H2,1-2H3,(H3,32,36,37,38)
InChIKeyYCDMXMUHXFSNIB-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.82
Rot. Bonds9

About [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide

[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide (PubChem CID 143183228) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide.

Molecular Properties

Compound Name[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide
PubChem CID143183228
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C([NH-])=N/C([NH3+])c3cnccn3)C(=O)O2)cc1F
InChIInChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26H,3-6,9-10,14-15,33H2,1-2H3,(H3,32,36,37,38)
InChIKeyYCDMXMUHXFSNIB-UHFFFAOYSA-N
XLogP4.82
TPSA159.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 143183214
CID 143183214
CID 143183215
CID 143183215
CID 143183229
CID 143183229

Frequently Asked Questions

What is the IUPAC name of [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide?
The IUPAC name of [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide (CID 143183228) is [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide.
What is the SMILES notation for [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide?
The canonical SMILES for [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide is CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C([NH-])=N/C([NH3+])c3cnccn3)C(=O)O2)cc1F.
What is the InChIKey of [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide?
The InChIKey is YCDMXMUHXFSNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26H,3-6,9-10,14-15,33H2,1-2H3,(H3,32,36,37,38).
What are the key properties of [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide?
[(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide has a molecular weight of 534.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-[azaniumyl(pyrazin-2-yl)methyl]-C-[[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]carbonimidoyl]azanide is sourced from PubChem (CID 143183228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).