N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine

C26H23F2N5O2 — CID 70975370

IUPACN-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
SMILESCOc1c(F)cc(-c2ccnc(F)c2)cc1Nc1nc2cc(OC3=CCN(C)C=C3)ccc2n1C
InChIInChI=1S/C26H23F2N5O2/c1-32-10-7-18(8-11-32)35-19-4-5-23-21(15-19)30-26(33(23)2)31-22-13-17(12-20(27)25(22)34-3)16-6-9-29-24(28)14-16/h4-10,12-15H,11H2,1-3H3,(H,30,31)
InChIKeyPDSUXEKQBTZUIY-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.39
Rot. Bonds6

About N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine

N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine (PubChem CID 70975370) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
PubChem CID70975370
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC NameN-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
SMILESCOc1c(F)cc(-c2ccnc(F)c2)cc1Nc1nc2cc(OC3=CCN(C)C=C3)ccc2n1C
InChIInChI=1S/C26H23F2N5O2/c1-32-10-7-18(8-11-32)35-19-4-5-23-21(15-19)30-26(33(23)2)31-22-13-17(12-20(27)25(22)34-3)16-6-9-29-24(28)14-16/h4-10,12-15H,11H2,1-3H3,(H,30,31)
InChIKeyPDSUXEKQBTZUIY-UHFFFAOYSA-N
XLogP5.39
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The IUPAC name of N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine (CID 70975370) is N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine.
What is the SMILES notation for N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The canonical SMILES for N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine is COc1c(F)cc(-c2ccnc(F)c2)cc1Nc1nc2cc(OC3=CCN(C)C=C3)ccc2n1C.
What is the InChIKey of N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The InChIKey is PDSUXEKQBTZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c1-32-10-7-18(8-11-32)35-19-4-5-23-21(15-19)30-26(33(23)2)31-22-13-17(12-20(27)25(22)34-3)16-6-9-29-24(28)14-16/h4-10,12-15H,11H2,1-3H3,(H,30,31).
What are the key properties of N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine has a molecular weight of 475.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine is sourced from PubChem (CID 70975370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).