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

C24H22ClFN4O2 — CID 159423966

IUPACN-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2F)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C24H22ClFN4O2/c1-30-22-9-15(8-16-13-31-14-16)2-6-21(22)29-24(30)28-11-17-3-5-19(10-20(17)26)32-23-7-4-18(25)12-27-23/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,28,29)
InChIKeyLQCNJTHPAJQRTB-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.35
Rot. Bonds7

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

N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (PubChem CID 159423966) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
PubChem CID159423966
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC NameN-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2F)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C24H22ClFN4O2/c1-30-22-9-15(8-16-13-31-14-16)2-6-21(22)29-24(30)28-11-17-3-5-19(10-20(17)26)32-23-7-4-18(25)12-27-23/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,28,29)
InChIKeyLQCNJTHPAJQRTB-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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The IUPAC name of N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine (CID 159423966) is N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is Cn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2F)nc2ccc(CC3COC3)cc21.
What is the InChIKey of N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
The InChIKey is LQCNJTHPAJQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-30-22-9-15(8-16-13-31-14-16)2-6-21(22)29-24(30)28-11-17-3-5-19(10-20(17)26)32-23-7-4-18(25)12-27-23/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,28,29).
What are the key properties of N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine?
N-[[4-[(5-chloro-2-pyridinyl)oxy]-2-fluorophenyl]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-2-pyridinyl)oxy]-2-fluorophenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 159423966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).