2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide

C24H23FN6O2 — CID 89377664

IUPAC2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide
SMILESC=C(Nc1ccc(F)cc1)Nc1cc(OC)c(OC)cc1/C(N)=N/c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H23FN6O2/c1-14(28-17-6-4-16(25)5-7-17)29-21-12-23(33-3)22(32-2)11-19(21)24(26)30-18-8-9-20-15(10-18)13-27-31-20/h4-13,28-29H,1H2,2-3H3,(H2,26,30)(H,27,31)
InChIKeyKSUKHGCXXJRHAA-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.75
Rot. Bonds8

About 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide

2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide (PubChem CID 89377664) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide
PubChem CID89377664
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide
SMILESC=C(Nc1ccc(F)cc1)Nc1cc(OC)c(OC)cc1/C(N)=N/c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H23FN6O2/c1-14(28-17-6-4-16(25)5-7-17)29-21-12-23(33-3)22(32-2)11-19(21)24(26)30-18-8-9-20-15(10-18)13-27-31-20/h4-13,28-29H,1H2,2-3H3,(H2,26,30)(H,27,31)
InChIKeyKSUKHGCXXJRHAA-UHFFFAOYSA-N
XLogP4.75
TPSA109.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.75
H-Bond Donors ≤ 54
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 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide?
The IUPAC name of 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide (CID 89377664) is 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide.
What is the SMILES notation for 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide?
The canonical SMILES for 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide is C=C(Nc1ccc(F)cc1)Nc1cc(OC)c(OC)cc1/C(N)=N/c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide?
The InChIKey is KSUKHGCXXJRHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-14(28-17-6-4-16(25)5-7-17)29-21-12-23(33-3)22(32-2)11-19(21)24(26)30-18-8-9-20-15(10-18)13-27-31-20/h4-13,28-29H,1H2,2-3H3,(H2,26,30)(H,27,31).
What are the key properties of 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide?
2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide has a molecular weight of 446.49 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide is sourced from PubChem (CID 89377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).