4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H28ClFN4O3 — CID 118045890

IUPAC4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H28ClFN4O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35)
InChIKeyBGROWMJKQMNBED-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.25
Rot. Bonds7

About 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045890) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045890
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC Name4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H28ClFN4O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35)
InChIKeyBGROWMJKQMNBED-UHFFFAOYSA-N
XLogP4.25
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045890) is 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is BGROWMJKQMNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35).
What are the key properties of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 498.99 g/mol, XLogP of 4.25, 7 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-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).