N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine

C27H27ClFN5 — CID 90412790

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CC6CCCC(C5)N6)ncc4Cl)cc32)c1
InChIInChI=1S/C27H27ClFN5/c28-24-14-30-27(33-22-11-20-5-2-6-21(12-22)32-20)13-23(24)18-7-8-25-26(10-18)34(16-31-25)15-17-3-1-4-19(29)9-17/h1,3-4,7-10,13-14,16,20-22,32H,2,5-6,11-12,15H2,(H,30,33)
InChIKeyYETCGTHZGFESFY-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.02
Rot. Bonds5

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 90412790) has the molecular formula C27H27ClFN5 and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID90412790
Molecular FormulaC27H27ClFN5
Molecular Weight476.00 g/mol
Exact Mass475.19
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CC6CCCC(C5)N6)ncc4Cl)cc32)c1
InChIInChI=1S/C27H27ClFN5/c28-24-14-30-27(33-22-11-20-5-2-6-21(12-22)32-20)13-23(24)18-7-8-25-26(10-18)34(16-31-25)15-17-3-1-4-19(29)9-17/h1,3-4,7-10,13-14,16,20-22,32H,2,5-6,11-12,15H2,(H,30,33)
InChIKeyYETCGTHZGFESFY-UHFFFAOYSA-N
XLogP6.02
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 90412790) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CC6CCCC(C5)N6)ncc4Cl)cc32)c1.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is YETCGTHZGFESFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5/c28-24-14-30-27(33-22-11-20-5-2-6-21(12-22)32-20)13-23(24)18-7-8-25-26(10-18)34(16-31-25)15-17-3-1-4-19(29)9-17/h1,3-4,7-10,13-14,16,20-22,32H,2,5-6,11-12,15H2,(H,30,33).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 476.00 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 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]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 90412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).