[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone

C22H19ClFN5O2 — CID 127249514

IUPAC[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2ccc(F)cc2[nH]1)N1CCC(c2cc(COc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C22H19ClFN5O2/c23-16-3-1-2-4-20(16)31-12-15-10-18(28-27-15)13-7-8-29(11-13)22(30)21-25-17-6-5-14(24)9-19(17)26-21/h1-6,9-10,13H,7-8,11-12H2,(H,25,26)(H,27,28)
InChIKeyLSBOTHGURCHWPA-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.29
Rot. Bonds5

About [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone

[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone (PubChem CID 127249514) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
PubChem CID127249514
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2ccc(F)cc2[nH]1)N1CCC(c2cc(COc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C22H19ClFN5O2/c23-16-3-1-2-4-20(16)31-12-15-10-18(28-27-15)13-7-8-29(11-13)22(30)21-25-17-6-5-14(24)9-19(17)26-21/h1-6,9-10,13H,7-8,11-12H2,(H,25,26)(H,27,28)
InChIKeyLSBOTHGURCHWPA-UHFFFAOYSA-N
XLogP4.29
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone (CID 127249514) is [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone is O=C(c1nc2ccc(F)cc2[nH]1)N1CCC(c2cc(COc3ccccc3Cl)[nH]n2)C1.
What is the InChIKey of [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone?
The InChIKey is LSBOTHGURCHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-16-3-1-2-4-20(16)31-12-15-10-18(28-27-15)13-7-8-29(11-13)22(30)21-25-17-6-5-14(24)9-19(17)26-21/h1-6,9-10,13H,7-8,11-12H2,(H,25,26)(H,27,28).
What are the key properties of [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone?
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone has a molecular weight of 439.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 127249514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).