1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol

C12H16F2N2O2 — CID 71158492

IUPAC1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESCc1cc(CN2CC(O)C(CO)C2)c(F)nc1F
InChIInChI=1S/C12H16F2N2O2/c1-7-2-8(12(14)15-11(7)13)3-16-4-9(6-17)10(18)5-16/h2,9-10,17-18H,3-6H2,1H3
InChIKeyDXYBNLHPPLQXQY-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.45
Rot. Bonds3

About 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol

1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 71158492) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID71158492
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESCc1cc(CN2CC(O)C(CO)C2)c(F)nc1F
InChIInChI=1S/C12H16F2N2O2/c1-7-2-8(12(14)15-11(7)13)3-16-4-9(6-17)10(18)5-16/h2,9-10,17-18H,3-6H2,1H3
InChIKeyDXYBNLHPPLQXQY-UHFFFAOYSA-N
XLogP0.45
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol (CID 71158492) is 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol is Cc1cc(CN2CC(O)C(CO)C2)c(F)nc1F.
What is the InChIKey of 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is DXYBNLHPPLQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7-2-8(12(14)15-11(7)13)3-16-4-9(6-17)10(18)5-16/h2,9-10,17-18H,3-6H2,1H3.
What are the key properties of 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol?
1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 258.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-5-methyl-3-pyridinyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 71158492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).