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

C34H33ClFN5 — CID 90415007

IUPAC2-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
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCCC6CN(Cc7ccccc7)CC65)ncc4Cl)cc32)c1
InChIInChI=1S/C34H33ClFN5/c35-30-17-37-34(39-31-11-5-9-26-20-40(21-29(26)31)18-23-6-2-1-3-7-23)16-28(30)25-12-13-32-33(15-25)41(22-38-32)19-24-8-4-10-27(36)14-24/h1-4,6-8,10,12-17,22,26,29,31H,5,9,11,18-21H2,(H,37,39)
InChIKeyHLYOGXLHEADAMT-UHFFFAOYSA-N
MW566.12 g/mol
LogP7.65
Rot. Bonds7

About 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

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 (PubChem CID 90415007) has the molecular formula C34H33ClFN5 and a molecular weight of 566.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID90415007
Molecular FormulaC34H33ClFN5
Molecular Weight566.12 g/mol
Exact Mass565.24
IUPAC Name2-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
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCCC6CN(Cc7ccccc7)CC65)ncc4Cl)cc32)c1
InChIInChI=1S/C34H33ClFN5/c35-30-17-37-34(39-31-11-5-9-26-20-40(21-29(26)31)18-23-6-2-1-3-7-23)16-28(30)25-12-13-32-33(15-25)41(22-38-32)19-24-8-4-10-27(36)14-24/h1-4,6-8,10,12-17,22,26,29,31H,5,9,11,18-21H2,(H,37,39)
InChIKeyHLYOGXLHEADAMT-UHFFFAOYSA-N
XLogP7.65
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CCCC6CN(Cc7ccccc7)CC65)ncc4Cl)cc32)c1.
What is the InChIKey of 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?
The InChIKey is HLYOGXLHEADAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5/c35-30-17-37-34(39-31-11-5-9-26-20-40(21-29(26)31)18-23-6-2-1-3-7-23)16-28(30)25-12-13-32-33(15-25)41(22-38-32)19-24-8-4-10-27(36)14-24/h1-4,6-8,10,12-17,22,26,29,31H,5,9,11,18-21H2,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 566.12 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90415007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).