4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid

C18H19FN4O4 — CID 118045383

IUPAC4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1
InChIInChI=1S/C18H19FN4O4/c1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25)
InChIKeyVEBBBIKNZLYMSL-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.51
Rot. Bonds3

About 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 118045383) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID118045383
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1
InChIInChI=1S/C18H19FN4O4/c1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25)
InChIKeyVEBBBIKNZLYMSL-UHFFFAOYSA-N
XLogP2.51
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 123447317
methyl 3-(2-amino-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 156820250
tert-butyl 4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045554
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118046935
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
CID 118046404
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
CID 134503773
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 139407135
4-[3-amino-6-[1-(methylamino)-5-oxopentan-2-yl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 144840337

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid (CID 118045383) is 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.
What is the InChIKey of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is VEBBBIKNZLYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25).
What are the key properties of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 374.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118045383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).