(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone

C20H21BrFN5O — CID 87067778

IUPAC(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1
InChIInChI=1S/C20H21BrFN5O/c1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25)
InChIKeyLWXYSUXCKDTKPY-UHFFFAOYSA-N
MW446.32 g/mol
LogP3.62
Rot. Bonds4

About (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone

(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone (PubChem CID 87067778) has the molecular formula C20H21BrFN5O and a molecular weight of 446.32 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone
PubChem CID87067778
Molecular FormulaC20H21BrFN5O
Molecular Weight446.32 g/mol
Exact Mass445.09
IUPAC Name(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone
SMILESCN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1
InChIInChI=1S/C20H21BrFN5O/c1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25)
InChIKeyLWXYSUXCKDTKPY-UHFFFAOYSA-N
XLogP3.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone (CID 87067778) is (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone is CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3c2F)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone?
The InChIKey is LWXYSUXCKDTKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O/c1-26(2)13-6-9-27(10-7-13)15-4-3-14-18(17(15)22)25-20(24-14)19(28)12-5-8-23-16(21)11-12/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,24,25).
What are the key properties of (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone?
(2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone has a molecular weight of 446.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[5-[4-(dimethylamino)piperidin-1-yl]-4-fluoro-1H-benzimidazol-2-yl]methanone is sourced from PubChem (CID 87067778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).