(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine

C16H23F2N5O2 — CID 145351549

IUPAC(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CC(F)(F)CC(C)C2CO)n1.[H]/N=C/C=N/[H]
InChIInChI=1S/C14H19F2N3O2.C2H4N2/c1-8-5-14(15,16)7-19(11(8)6-20)13(21)12-10(17)4-3-9(2)18-12;3-1-2-4/h3-4,8,11,20H,5-7,17H2,1-2H3;1-4H/b;3-1+,4-2+
InChIKeyOSOFCMSLTKTDLB-BZGZIVBQSA-N
MW355.39 g/mol
LogP1.74
Rot. Bonds3

About (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine

(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine (PubChem CID 145351549) has the molecular formula C16H23F2N5O2 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine.

Molecular Properties

Compound Name(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine
PubChem CID145351549
Molecular FormulaC16H23F2N5O2
Molecular Weight355.39 g/mol
Exact Mass355.18
IUPAC Name(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine
SMILESCc1ccc(N)c(C(=O)N2CC(F)(F)CC(C)C2CO)n1.[H]/N=C/C=N/[H]
InChIInChI=1S/C14H19F2N3O2.C2H4N2/c1-8-5-14(15,16)7-19(11(8)6-20)13(21)12-10(17)4-3-9(2)18-12;3-1-2-4/h3-4,8,11,20H,5-7,17H2,1-2H3;1-4H/b;3-1+,4-2+
InChIKeyOSOFCMSLTKTDLB-BZGZIVBQSA-N
XLogP1.74
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine?
The IUPAC name of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine (CID 145351549) is (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine.
What is the SMILES notation for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine?
The canonical SMILES for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine is Cc1ccc(N)c(C(=O)N2CC(F)(F)CC(C)C2CO)n1.[H]/N=C/C=N/[H].
What is the InChIKey of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine?
The InChIKey is OSOFCMSLTKTDLB-BZGZIVBQSA-N. The full InChI is InChI=1S/C14H19F2N3O2.C2H4N2/c1-8-5-14(15,16)7-19(11(8)6-20)13(21)12-10(17)4-3-9(2)18-12;3-1-2-4/h3-4,8,11,20H,5-7,17H2,1-2H3;1-4H/b;3-1+,4-2+.
What are the key properties of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine?
(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine has a molecular weight of 355.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-2-(hydroxymethyl)-3-methylpiperidin-1-yl]methanone;ethane-1,2-diimine is sourced from PubChem (CID 145351549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).