[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

C22H21FN4O2 — CID 118598430

IUPAC[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESNc1cnc(-c2ccc(-c3cccc(F)c3)c(C(=O)N3CCC[C@H](O)C3)c2)cn1
InChIInChI=1S/C22H21FN4O2/c23-16-4-1-3-14(9-16)18-7-6-15(20-11-26-21(24)12-25-20)10-19(18)22(29)27-8-2-5-17(28)13-27/h1,3-4,6-7,9-12,17,28H,2,5,8,13H2,(H2,24,26)/t17-/m0/s1
InChIKeyHRKVMJSZDYBIBQ-KRWDZBQOSA-N
MW392.43 g/mol
LogP3.13
Rot. Bonds3

About [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone

[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 118598430) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID118598430
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESNc1cnc(-c2ccc(-c3cccc(F)c3)c(C(=O)N3CCC[C@H](O)C3)c2)cn1
InChIInChI=1S/C22H21FN4O2/c23-16-4-1-3-14(9-16)18-7-6-15(20-11-26-21(24)12-25-20)10-19(18)22(29)27-8-2-5-17(28)13-27/h1,3-4,6-7,9-12,17,28H,2,5,8,13H2,(H2,24,26)/t17-/m0/s1
InChIKeyHRKVMJSZDYBIBQ-KRWDZBQOSA-N
XLogP3.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
(2,4-difluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 68625081
[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 138711638
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
(3-amino-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 58736699
(3-amino-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 89246142
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
(5-amino-2-chloro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 114089622
(3-hydroxypiperidin-1-yl)-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 110883825
(3-amino-2-ethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211675
(3S)-1-[5-(3-fluorophenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 51493997

Frequently Asked Questions

What is the IUPAC name of [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 118598430) is [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is Nc1cnc(-c2ccc(-c3cccc(F)c3)c(C(=O)N3CCC[C@H](O)C3)c2)cn1.
What is the InChIKey of [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is HRKVMJSZDYBIBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-16-4-1-3-14(9-16)18-7-6-15(20-11-26-21(24)12-25-20)10-19(18)22(29)27-8-2-5-17(28)13-27/h1,3-4,6-7,9-12,17,28H,2,5,8,13H2,(H2,24,26)/t17-/m0/s1.
What are the key properties of [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?
[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 392.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 118598430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).