4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one

C19H13F2N3O — CID 136997381

IUPAC4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(C)cc1)c1c(Nc2c(F)c#ccc2F)cc[nH]c1=O
InChIInChI=1S/C19H13F2N3O/c1-11-5-7-12(8-6-11)17(22)16-15(9-10-23-19(16)25)24-18-13(20)3-2-4-14(18)21/h3,5-10,22H,1H3,(H2,23,24,25)/b22-17+
InChIKeyRBDLVGWWGZHBHD-OQKWZONESA-N
MW337.33 g/mol
LogP3.72
Rot. Bonds4

About 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one

4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one (PubChem CID 136997381) has the molecular formula C19H13F2N3O and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one
PubChem CID136997381
Molecular FormulaC19H13F2N3O
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(C)cc1)c1c(Nc2c(F)c#ccc2F)cc[nH]c1=O
InChIInChI=1S/C19H13F2N3O/c1-11-5-7-12(8-6-11)17(22)16-15(9-10-23-19(16)25)24-18-13(20)3-2-4-14(18)21/h3,5-10,22H,1H3,(H2,23,24,25)/b22-17+
InChIKeyRBDLVGWWGZHBHD-OQKWZONESA-N
XLogP3.72
TPSA68.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one?
The IUPAC name of 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one (CID 136997381) is 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one?
The canonical SMILES for 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one is [H]/N=C(\c1ccc(C)cc1)c1c(Nc2c(F)c#ccc2F)cc[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one?
The InChIKey is RBDLVGWWGZHBHD-OQKWZONESA-N. The full InChI is InChI=1S/C19H13F2N3O/c1-11-5-7-12(8-6-11)17(22)16-15(9-10-23-19(16)25)24-18-13(20)3-2-4-14(18)21/h3,5-10,22H,1H3,(H2,23,24,25)/b22-17+.
What are the key properties of 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one?
4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one has a molecular weight of 337.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorocyclohexa-1,5-dien-3-yn-1-yl)amino]-3-(4-methylbenzenecarboximidoyl)-1H-pyridin-2-one is sourced from PubChem (CID 136997381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).