(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol

C18H16FN5O — CID 156866222

IUPAC(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cc(-c3ccc(F)nc3)nc(-c3cccnc3)n2)C1
InChIInChI=1S/C18H16FN5O/c19-16-4-3-12(10-21-16)15-8-17(24-7-5-14(25)11-24)23-18(22-15)13-2-1-6-20-9-13/h1-4,6,8-10,14,25H,5,7,11H2/t14-/m0/s1
InChIKeyPOADFZNYXZVAJB-AWEZNQCLSA-N
MW337.36 g/mol
LogP2.31
Rot. Bonds3

About (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 156866222) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID156866222
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2cc(-c3ccc(F)nc3)nc(-c3cccnc3)n2)C1
InChIInChI=1S/C18H16FN5O/c19-16-4-3-12(10-21-16)15-8-17(24-7-5-14(25)11-24)23-18(22-15)13-2-1-6-20-9-13/h1-4,6,8-10,14,25H,5,7,11H2/t14-/m0/s1
InChIKeyPOADFZNYXZVAJB-AWEZNQCLSA-N
XLogP2.31
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol (CID 156866222) is (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2cc(-c3ccc(F)nc3)nc(-c3cccnc3)n2)C1.
What is the InChIKey of (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is POADFZNYXZVAJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-16-4-3-12(10-21-16)15-8-17(24-7-5-14(25)11-24)23-18(22-15)13-2-1-6-20-9-13/h1-4,6,8-10,14,25H,5,7,11H2/t14-/m0/s1.
What are the key properties of (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 337.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(6-fluoro-3-pyridinyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156866222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).