1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide

C26H24F2N6O2 — CID 130417013

IUPAC1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide
SMILESC=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)cc(OCC)cc2F)c2ccccc12
InChIInChI=1S/C26H24F2N6O2/c1-4-36-18-13-21(27)20(22(28)14-18)15-34-23-8-6-5-7-19(23)25(33-34)26(29-2)32-24(16-35-3)31-17-9-11-30-12-10-17/h5-14,16H,2,4,15H2,1,3H3,(H,30,31)/b24-16+,32-26-
InChIKeyKYVXAFASERGLBU-HFXRPDNNSA-N
MW490.51 g/mol
LogP5.16
Rot. Bonds9

About 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide

1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide (PubChem CID 130417013) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide
PubChem CID130417013
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide
SMILESC=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)cc(OCC)cc2F)c2ccccc12
InChIInChI=1S/C26H24F2N6O2/c1-4-36-18-13-21(27)20(22(28)14-18)15-34-23-8-6-5-7-19(23)25(33-34)26(29-2)32-24(16-35-3)31-17-9-11-30-12-10-17/h5-14,16H,2,4,15H2,1,3H3,(H,30,31)/b24-16+,32-26-
InChIKeyKYVXAFASERGLBU-HFXRPDNNSA-N
XLogP5.16
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide?
The IUPAC name of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide (CID 130417013) is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide.
What is the SMILES notation for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide?
The canonical SMILES for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide is C=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)cc(OCC)cc2F)c2ccccc12.
What is the InChIKey of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide?
The InChIKey is KYVXAFASERGLBU-HFXRPDNNSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-4-36-18-13-21(27)20(22(28)14-18)15-34-23-8-6-5-7-19(23)25(33-34)26(29-2)32-24(16-35-3)31-17-9-11-30-12-10-17/h5-14,16H,2,4,15H2,1,3H3,(H,30,31)/b24-16+,32-26-.
What are the key properties of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide?
1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide has a molecular weight of 490.51 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylideneindazole-3-carboximidamide is sourced from PubChem (CID 130417013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).