4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide

C25H26FIN4O3 — CID 118045716

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(I)c2)c(F)c1
InChIInChI=1S/C25H26FIN4O3/c26-20-11-16(23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)31-22(13-32)15-2-1-3-17(27)10-15/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1
InChIKeyIIGXRJITXJZRPX-RMKQUTBESA-N
MW576.41 g/mol
LogP3.95
Rot. Bonds6

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide (PubChem CID 118045716) has the molecular formula C25H26FIN4O3 and a molecular weight of 576.41 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide
PubChem CID118045716
Molecular FormulaC25H26FIN4O3
Molecular Weight576.41 g/mol
Exact Mass576.10
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(I)c2)c(F)c1
InChIInChI=1S/C25H26FIN4O3/c26-20-11-16(23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)31-22(13-32)15-2-1-3-17(27)10-15/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1
InChIKeyIIGXRJITXJZRPX-RMKQUTBESA-N
XLogP3.95
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.41
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide (CID 118045716) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(I)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide?
The InChIKey is IIGXRJITXJZRPX-RMKQUTBESA-N. The full InChI is InChI=1S/C25H26FIN4O3/c26-20-11-16(23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)31-22(13-32)15-2-1-3-17(27)10-15/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide has a molecular weight of 576.41 g/mol, XLogP of 3.95, 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-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-iodophenyl)ethyl]benzamide is sourced from PubChem (CID 118045716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).