[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid

C17H20ClFN6O2S — CID 118239416

IUPAC[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid
SMILESNc1cccc(Sc2ncc(N3CCC(F)(CNC(=O)O)CC3)nc2N)c1Cl
InChIInChI=1S/C17H20ClFN6O2S/c18-13-10(20)2-1-3-11(13)28-15-14(21)24-12(8-22-15)25-6-4-17(19,5-7-25)9-23-16(26)27/h1-3,8,23H,4-7,9,20H2,(H2,21,24)(H,26,27)
InChIKeyHPPOJQOZUNETOB-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.02
Rot. Bonds5

About [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid

[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid (PubChem CID 118239416) has the molecular formula C17H20ClFN6O2S and a molecular weight of 426.91 g/mol. Its IUPAC name is [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid
PubChem CID118239416
Molecular FormulaC17H20ClFN6O2S
Molecular Weight426.91 g/mol
Exact Mass426.10
IUPAC Name[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid
SMILESNc1cccc(Sc2ncc(N3CCC(F)(CNC(=O)O)CC3)nc2N)c1Cl
InChIInChI=1S/C17H20ClFN6O2S/c18-13-10(20)2-1-3-11(13)28-15-14(21)24-12(8-22-15)25-6-4-17(19,5-7-25)9-23-16(26)27/h1-3,8,23H,4-7,9,20H2,(H2,21,24)(H,26,27)
InChIKeyHPPOJQOZUNETOB-UHFFFAOYSA-N
XLogP3.02
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid (CID 118239416) is [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid is Nc1cccc(Sc2ncc(N3CCC(F)(CNC(=O)O)CC3)nc2N)c1Cl.
What is the InChIKey of [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid?
The InChIKey is HPPOJQOZUNETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN6O2S/c18-13-10(20)2-1-3-11(13)28-15-14(21)24-12(8-22-15)25-6-4-17(19,5-7-25)9-23-16(26)27/h1-3,8,23H,4-7,9,20H2,(H2,21,24)(H,26,27).
What are the key properties of [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid?
[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid has a molecular weight of 426.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 118239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).