N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine

C24H22ClFN4O2 — CID 159753280

IUPACN-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)cc3F)cc2)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C24H22ClFN4O2/c1-30-22-9-16(8-17-13-31-14-17)4-7-21(22)29-24(30)28-11-15-2-5-19(6-3-15)32-23-20(26)10-18(25)12-27-23/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,28,29)
InChIKeyNDXSZUMWMUKVKL-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.35
Rot. Bonds7

About N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine

N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (PubChem CID 159753280) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
PubChem CID159753280
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC NameN-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)cc3F)cc2)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C24H22ClFN4O2/c1-30-22-9-16(8-17-13-31-14-17)4-7-21(22)29-24(30)28-11-15-2-5-19(6-3-15)32-23-20(26)10-18(25)12-27-23/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,28,29)
InChIKeyNDXSZUMWMUKVKL-UHFFFAOYSA-N
XLogP5.35
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The IUPAC name of N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (CID 159753280) is N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is Cn1c(NCc2ccc(Oc3ncc(Cl)cc3F)cc2)nc2ccc(CC3COC3)cc21.
What is the InChIKey of N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The InChIKey is NDXSZUMWMUKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-30-22-9-16(8-17-13-31-14-17)4-7-21(22)29-24(30)28-11-15-2-5-19(6-3-15)32-23-20(26)10-18(25)12-27-23/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,28,29).
What are the key properties of N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine has a molecular weight of 452.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 159753280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).