1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

C24H21F2N5O2 — CID 70355955

IUPAC1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C24H21F2N5O2/c1-24(23(32)33)6-8-31(9-7-24)20-5-3-14(12-28-20)18-4-2-15(13-27-18)22-29-19-11-16(25)10-17(26)21(19)30-22/h2-5,10-13H,6-9H2,1H3,(H,29,30)(H,32,33)
InChIKeyQBGKWXDPRFUHOK-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.66
Rot. Bonds4

About 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 70355955) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID70355955
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C24H21F2N5O2/c1-24(23(32)33)6-8-31(9-7-24)20-5-3-14(12-28-20)18-4-2-15(13-27-18)22-29-19-11-16(25)10-17(26)21(19)30-22/h2-5,10-13H,6-9H2,1H3,(H,29,30)(H,32,33)
InChIKeyQBGKWXDPRFUHOK-UHFFFAOYSA-N
XLogP4.66
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (CID 70355955) is 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1.
What is the InChIKey of 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is QBGKWXDPRFUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-24(23(32)33)6-8-31(9-7-24)20-5-3-14(12-28-20)18-4-2-15(13-27-18)22-29-19-11-16(25)10-17(26)21(19)30-22/h2-5,10-13H,6-9H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70355955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).