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

C26H25ClFN5 — CID 90413742

IUPAC(3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(N[C@@H]5CN6CCC5CC6)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)/t24-/m1/s1
InChIKeyBJFISKCVVQPREW-XMMPIXPASA-N
MW461.97 g/mol
LogP5.45
Rot. Bonds5

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

(3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 90413742) has the molecular formula C26H25ClFN5 and a molecular weight of 461.97 g/mol. Its IUPAC name is (3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID90413742
Molecular FormulaC26H25ClFN5
Molecular Weight461.97 g/mol
Exact Mass461.18
IUPAC Name(3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(N[C@@H]5CN6CCC5CC6)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)/t24-/m1/s1
InChIKeyBJFISKCVVQPREW-XMMPIXPASA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 90413742) is (3S)-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 (3S)-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 (3S)-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(N[C@@H]5CN6CCC5CC6)ncc4Cl)cc32)c1.
What is the InChIKey of (3S)-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-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of (3S)-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-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 (3S)-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 90413742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).