3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid

C21H18F2N4O3 — CID 67457898

IUPAC3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid
SMILESCN(c1ncc(-c2cc(C(=O)O)ccc2O)cn1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C21H18F2N4O3/c1-27(21(8-14(22)9-21)18-16(23)3-2-6-24-18)20-25-10-13(11-26-20)15-7-12(19(29)30)4-5-17(15)28/h2-7,10-11,14,28H,8-9H2,1H3,(H,29,30)
InChIKeyWFFINHYQNPJSCN-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid

3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid (PubChem CID 67457898) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid
PubChem CID67457898
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid
SMILESCN(c1ncc(-c2cc(C(=O)O)ccc2O)cn1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C21H18F2N4O3/c1-27(21(8-14(22)9-21)18-16(23)3-2-6-24-18)20-25-10-13(11-26-20)15-7-12(19(29)30)4-5-17(15)28/h2-7,10-11,14,28H,8-9H2,1H3,(H,29,30)
InChIKeyWFFINHYQNPJSCN-UHFFFAOYSA-N
XLogP3.55
TPSA99.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid (CID 67457898) is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid is CN(c1ncc(-c2cc(C(=O)O)ccc2O)cn1)C1(c2ncccc2F)CC(F)C1.
What is the InChIKey of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid?
The InChIKey is WFFINHYQNPJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-27(21(8-14(22)9-21)18-16(23)3-2-6-24-18)20-25-10-13(11-26-20)15-7-12(19(29)30)4-5-17(15)28/h2-7,10-11,14,28H,8-9H2,1H3,(H,29,30).
What are the key properties of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid?
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid has a molecular weight of 412.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 67457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).