3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide

C18H14F3N5O3 — CID 146508088

IUPAC3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide
SMILESCOc1ncc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(F)(F)CN1
InChIInChI=1S/C18H14F3N5O3/c1-29-16-11(4-10(19)6-23-16)13-9(5-22)2-3-12(27)14(13)15(28)26-17-24-7-18(20,21)8-25-17/h2-4,6,27H,7-8H2,1H3,(H2,24,25,26,28)
InChIKeyWYDXXHIQYXDAMV-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.80
Rot. Bonds3

About 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide

3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide (PubChem CID 146508088) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide
PubChem CID146508088
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide
SMILESCOc1ncc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(F)(F)CN1
InChIInChI=1S/C18H14F3N5O3/c1-29-16-11(4-10(19)6-23-16)13-9(5-22)2-3-12(27)14(13)15(28)26-17-24-7-18(20,21)8-25-17/h2-4,6,27H,7-8H2,1H3,(H2,24,25,26,28)
InChIKeyWYDXXHIQYXDAMV-UHFFFAOYSA-N
XLogP1.80
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide (CID 146508088) is 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide is COc1ncc(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NCC(F)(F)CN1.
What is the InChIKey of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide?
The InChIKey is WYDXXHIQYXDAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c1-29-16-11(4-10(19)6-23-16)13-9(5-22)2-3-12(27)14(13)15(28)26-17-24-7-18(20,21)8-25-17/h2-4,6,27H,7-8H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide?
3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide has a molecular weight of 405.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-2-(5-fluoro-2-methoxy-3-pyridinyl)-6-hydroxybenzamide is sourced from PubChem (CID 146508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).