4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide

C25H24F4IN5O2 — CID 150522355

IUPAC4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide
SMILESN/C(=N\[C@H](CO)c1cc(F)cc(I)c1)c1ccc(-c2nc(C3CCC(O)C(F)(F)C3)cnc2N)cc1F
InChIInChI=1S/C25H24F4IN5O2/c26-15-5-14(6-16(30)8-15)20(11-36)35-23(31)17-3-1-12(7-18(17)27)22-24(32)33-10-19(34-22)13-2-4-21(37)25(28,29)9-13/h1,3,5-8,10,13,20-21,36-37H,2,4,9,11H2,(H2,31,35)(H2,32,33)/t13?,20-,21?/m1/s1
InChIKeyICCOBZJZUNNEMY-WKHMMBAISA-N
MW629.40 g/mol
LogP4.31
Rot. Bonds6

About 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide

4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide (PubChem CID 150522355) has the molecular formula C25H24F4IN5O2 and a molecular weight of 629.40 g/mol. Its IUPAC name is 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide
PubChem CID150522355
Molecular FormulaC25H24F4IN5O2
Molecular Weight629.40 g/mol
Exact Mass629.09
IUPAC Name4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide
SMILESN/C(=N\[C@H](CO)c1cc(F)cc(I)c1)c1ccc(-c2nc(C3CCC(O)C(F)(F)C3)cnc2N)cc1F
InChIInChI=1S/C25H24F4IN5O2/c26-15-5-14(6-16(30)8-15)20(11-36)35-23(31)17-3-1-12(7-18(17)27)22-24(32)33-10-19(34-22)13-2-4-21(37)25(28,29)9-13/h1,3,5-8,10,13,20-21,36-37H,2,4,9,11H2,(H2,31,35)(H2,32,33)/t13?,20-,21?/m1/s1
InChIKeyICCOBZJZUNNEMY-WKHMMBAISA-N
XLogP4.31
TPSA130.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.40
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide?
The IUPAC name of 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide (CID 150522355) is 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide is N/C(=N\[C@H](CO)c1cc(F)cc(I)c1)c1ccc(-c2nc(C3CCC(O)C(F)(F)C3)cnc2N)cc1F.
What is the InChIKey of 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide?
The InChIKey is ICCOBZJZUNNEMY-WKHMMBAISA-N. The full InChI is InChI=1S/C25H24F4IN5O2/c26-15-5-14(6-16(30)8-15)20(11-36)35-23(31)17-3-1-12(7-18(17)27)22-24(32)33-10-19(34-22)13-2-4-21(37)25(28,29)9-13/h1,3,5-8,10,13,20-21,36-37H,2,4,9,11H2,(H2,31,35)(H2,32,33)/t13?,20-,21?/m1/s1.
What are the key properties of 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide?
4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide has a molecular weight of 629.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3,3-difluoro-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N'-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzenecarboximidamide is sourced from PubChem (CID 150522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).