4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid

C17H17F2N3O3 — CID 118045614

IUPAC4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc([C@@H]2CC[C@@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H17F2N3O3/c18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t8-,12+,14-/m1/s1
InChIKeyPGHXMBCGYSJDAA-CWONEXCFSA-N
MW349.34 g/mol
LogP2.53
Rot. Bonds3

About 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 118045614) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID118045614
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc([C@@H]2CC[C@@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H17F2N3O3/c18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t8-,12+,14-/m1/s1
InChIKeyPGHXMBCGYSJDAA-CWONEXCFSA-N
XLogP2.53
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.53
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-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid (CID 118045614) is 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid is Nc1ncc([C@@H]2CC[C@@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is PGHXMBCGYSJDAA-CWONEXCFSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t8-,12+,14-/m1/s1.
What are the key properties of 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.53, 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-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118045614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).