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

C21H18F3N5O2 — CID 67458361

IUPAC4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCN(c1ncc(-c2c(F)ccc(C(N)=O)c2O)cn1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C21H18F3N5O2/c1-29(21(7-12(22)8-21)18-15(24)3-2-6-26-18)20-27-9-11(10-28-20)16-14(23)5-4-13(17(16)30)19(25)31/h2-6,9-10,12,30H,7-8H2,1H3,(H2,25,31)
InChIKeyCMEPXBWNWNCQMQ-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.08
Rot. Bonds5

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

4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 67458361) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID67458361
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCN(c1ncc(-c2c(F)ccc(C(N)=O)c2O)cn1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C21H18F3N5O2/c1-29(21(7-12(22)8-21)18-15(24)3-2-6-26-18)20-27-9-11(10-28-20)16-14(23)5-4-13(17(16)30)19(25)31/h2-6,9-10,12,30H,7-8H2,1H3,(H2,25,31)
InChIKeyCMEPXBWNWNCQMQ-UHFFFAOYSA-N
XLogP3.08
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide (CID 67458361) is 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide is CN(c1ncc(-c2c(F)ccc(C(N)=O)c2O)cn1)C1(c2ncccc2F)CC(F)C1.
What is the InChIKey of 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is CMEPXBWNWNCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-29(21(7-12(22)8-21)18-15(24)3-2-6-26-18)20-27-9-11(10-28-20)16-14(23)5-4-13(17(16)30)19(25)31/h2-6,9-10,12,30H,7-8H2,1H3,(H2,25,31).
What are the key properties of 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide?
4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 429.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 67458361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).