cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine

C25H29FN6O — CID 142620924

IUPACcyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine
SMILESCc1nnc(C(c2ccncc2)c2ccc3[nH]c(C(N)C4CCCCCCC4)nc3c2F)o1
InChIInChI=1S/C25H29FN6O/c1-15-31-32-25(33-15)20(16-11-13-28-14-12-16)18-9-10-19-23(21(18)26)30-24(29-19)22(27)17-7-5-3-2-4-6-8-17/h9-14,17,20,22H,2-8,27H2,1H3,(H,29,30)
InChIKeyOFEOWMSKGYTTDC-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.33
Rot. Bonds5

About cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine

cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine (PubChem CID 142620924) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine.

Molecular Properties

Compound Namecyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine
PubChem CID142620924
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Namecyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine
SMILESCc1nnc(C(c2ccncc2)c2ccc3[nH]c(C(N)C4CCCCCCC4)nc3c2F)o1
InChIInChI=1S/C25H29FN6O/c1-15-31-32-25(33-15)20(16-11-13-28-14-12-16)18-9-10-19-23(21(18)26)30-24(29-19)22(27)17-7-5-3-2-4-6-8-17/h9-14,17,20,22H,2-8,27H2,1H3,(H,29,30)
InChIKeyOFEOWMSKGYTTDC-UHFFFAOYSA-N
XLogP5.33
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine?
The IUPAC name of cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine (CID 142620924) is cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine.
What is the SMILES notation for cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine?
The canonical SMILES for cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine is Cc1nnc(C(c2ccncc2)c2ccc3[nH]c(C(N)C4CCCCCCC4)nc3c2F)o1.
What is the InChIKey of cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine?
The InChIKey is OFEOWMSKGYTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-15-31-32-25(33-15)20(16-11-13-28-14-12-16)18-9-10-19-23(21(18)26)30-24(29-19)22(27)17-7-5-3-2-4-6-8-17/h9-14,17,20,22H,2-8,27H2,1H3,(H,29,30).
What are the key properties of cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine?
cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine has a molecular weight of 448.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine is sourced from PubChem (CID 142620924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).