3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

C16H14FN5O3 — CID 146507949

IUPAC3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccnc(OC)c1F
InChIInChI=1S/C16H14FN5O3/c1-20-16(19)22-14(24)12-10(23)4-3-8(7-18)11(12)9-5-6-21-15(25-2)13(9)17/h3-6,23H,1-2H3,(H3,19,20,22,24)
InChIKeyJDANVXNVSKLLHX-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.15
Rot. Bonds3

About 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide

3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (PubChem CID 146507949) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
PubChem CID146507949
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccnc(OC)c1F
InChIInChI=1S/C16H14FN5O3/c1-20-16(19)22-14(24)12-10(23)4-3-8(7-18)11(12)9-5-6-21-15(25-2)13(9)17/h3-6,23H,1-2H3,(H3,19,20,22,24)
InChIKeyJDANVXNVSKLLHX-UHFFFAOYSA-N
XLogP1.15
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide (CID 146507949) is 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1ccnc(OC)c1F.
What is the InChIKey of 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is JDANVXNVSKLLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-20-16(19)22-14(24)12-10(23)4-3-8(7-18)11(12)9-5-6-21-15(25-2)13(9)17/h3-6,23H,1-2H3,(H3,19,20,22,24).
What are the key properties of 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide?
3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 343.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(3-fluoro-2-methoxy-4-pyridinyl)-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 146507949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).