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PCSK9 modulator-3

C16H9F2N3O — CID 154626608

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6-fluoro-1H-benzimidazol-2-yl)-(7-fluoro-1H-indol-3-yl)methanone
SMILESO=C(c1nc2ccc(F)cc2[nH]1)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C16H9F2N3O/c17-8-4-5-12-13(6-8)21-16(20-12)15(22)10-7-19-14-9(10)2-1-3-11(14)18/h1-7,19H,(H,20,21)
InChIKeyCKWAKNVZFMTNNG-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.55
Rot. Bonds2

About PCSK9 modulator-3

PCSK9 modulator-3 (PubChem CID 154626608) has the molecular formula C16H9F2N3O and a molecular weight of 297.26 g/mol. Its IUPAC name is (6-fluoro-1H-benzimidazol-2-yl)-(7-fluoro-1H-indol-3-yl)methanone.

Molecular Properties

Compound NamePCSK9 modulator-3
PubChem CID154626608
Molecular FormulaC16H9F2N3O
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name(6-fluoro-1H-benzimidazol-2-yl)-(7-fluoro-1H-indol-3-yl)methanone
SMILESO=C(c1nc2ccc(F)cc2[nH]1)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C16H9F2N3O/c17-8-4-5-12-13(6-8)21-16(20-12)15(22)10-7-19-14-9(10)2-1-3-11(14)18/h1-7,19H,(H,20,21)
InChIKeyCKWAKNVZFMTNNG-UHFFFAOYSA-N
XLogP3.55
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of PCSK9 modulator-3?
The IUPAC name of PCSK9 modulator-3 (CID 154626608) is (6-fluoro-1H-benzimidazol-2-yl)-(7-fluoro-1H-indol-3-yl)methanone.
What is the SMILES notation for PCSK9 modulator-3?
The canonical SMILES for PCSK9 modulator-3 is O=C(c1nc2ccc(F)cc2[nH]1)c1c[nH]c2c(F)cccc12.
What is the InChIKey of PCSK9 modulator-3?
The InChIKey is CKWAKNVZFMTNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O/c17-8-4-5-12-13(6-8)21-16(20-12)15(22)10-7-19-14-9(10)2-1-3-11(14)18/h1-7,19H,(H,20,21).
What are the key properties of PCSK9 modulator-3?
PCSK9 modulator-3 has a molecular weight of 297.26 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for PCSK9 modulator-3 is sourced from PubChem (CID 154626608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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