4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid

C17H18FN3O3 — CID 118045541

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H18FN3O3/c18-13-7-10(3-6-12(13)17(23)24)15-16(19)20-8-14(21-15)9-1-4-11(22)5-2-9/h3,6-9,11,22H,1-2,4-5H2,(H2,19,20)(H,23,24)
InChIKeyOCIQHDFBVBOLHE-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.58
Rot. Bonds3

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 118045541) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID118045541
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H18FN3O3/c18-13-7-10(3-6-12(13)17(23)24)15-16(19)20-8-14(21-15)9-1-4-11(22)5-2-9/h3,6-9,11,22H,1-2,4-5H2,(H2,19,20)(H,23,24)
InChIKeyOCIQHDFBVBOLHE-UHFFFAOYSA-N
XLogP2.58
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid (CID 118045541) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is OCIQHDFBVBOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-7-10(3-6-12(13)17(23)24)15-16(19)20-8-14(21-15)9-1-4-11(22)5-2-9/h3,6-9,11,22H,1-2,4-5H2,(H2,19,20)(H,23,24).
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118045541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).