N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

C26H25ClFN5 — CID 140653384

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CN6CCC5CC6)ncc4Cl)cc32)c1
InChIInChI=1S/C26H25ClFN5/c27-22-13-29-26(31-24-15-32-8-6-18(24)7-9-32)12-21(22)19-4-5-23-25(11-19)33(16-30-23)14-17-2-1-3-20(28)10-17/h1-5,10-13,16,18,24H,6-9,14-15H2,(H,29,31)
InChIKeyBJFISKCVVQPREW-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.45
Rot. Bonds5

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 140653384) has the molecular formula C26H25ClFN5 and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID140653384
Molecular FormulaC26H25ClFN5
Molecular Weight461.97 g/mol
Exact Mass461.18
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CN6CCC5CC6)ncc4Cl)cc32)c1
InChIInChI=1S/C26H25ClFN5/c27-22-13-29-26(31-24-15-32-8-6-18(24)7-9-32)12-21(22)19-4-5-23-25(11-19)33(16-30-23)14-17-2-1-3-20(28)10-17/h1-5,10-13,16,18,24H,6-9,14-15H2,(H,29,31)
InChIKeyBJFISKCVVQPREW-UHFFFAOYSA-N
XLogP5.45
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-cyclohexyl-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]pyridin-2-amine
CID 141418314
2-benzyl-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 90415007
4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine
CID 90416072
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 86299799
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
CID 90413030
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
CID 90413001
tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate
CID 86299076
N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine
CID 86299009
6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole
CID 90415126
N-[5-chloro-4-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653411
5-chloro-N-cyclopropyl-4-[5-[(3-fluorophenyl)methylamino]-3-pyridinyl]pyridin-2-amine
CID 67641420
4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 67691819

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 140653384) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CN6CCC5CC6)ncc4Cl)cc32)c1.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BJFISKCVVQPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5/c27-22-13-29-26(31-24-15-32-8-6-18(24)7-9-32)12-21(22)19-4-5-23-25(11-19)33(16-30-23)14-17-2-1-3-20(28)10-17/h1-5,10-13,16,18,24H,6-9,14-15H2,(H,29,31).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 461.97 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 140653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).