4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine

C24H18F2N6O — CID 24983496

IUPAC4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1cc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2)ccn1
InChIInChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)
InChIKeyWUBLYECGKVDFTH-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.88
Rot. Bonds6

About 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine

4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (PubChem CID 24983496) has the molecular formula C24H18F2N6O and a molecular weight of 444.45 g/mol. Its IUPAC name is 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
PubChem CID24983496
Molecular FormulaC24H18F2N6O
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine
SMILESCNc1cc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2)ccn1
InChIInChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)
InChIKeyWUBLYECGKVDFTH-UHFFFAOYSA-N
XLogP5.88
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The IUPAC name of 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine (CID 24983496) is 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2)ccn1.
What is the InChIKey of 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
The InChIKey is WUBLYECGKVDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32).
What are the key properties of 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine?
4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine has a molecular weight of 444.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).