(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid

C26H25N5O4 — CID 70893613

IUPAC(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@H]1C(C(=O)O)CCCN1c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H25N5O4/c1-2-21-18(26(33)34)6-5-15-31(21)24-25(28-14-13-27-24)35-17-11-9-16(10-12-17)22(32)23-29-19-7-3-4-8-20(19)30-23/h3-4,7-14,18,21H,2,5-6,15H2,1H3,(H,29,30)(H,33,34)/t18?,21-/m1/s1
InChIKeyZTCFFRANKHZJST-BDPMCISCSA-N
MW471.52 g/mol
LogP4.46
Rot. Bonds7

About (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid

(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid (PubChem CID 70893613) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid
PubChem CID70893613
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@H]1C(C(=O)O)CCCN1c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H25N5O4/c1-2-21-18(26(33)34)6-5-15-31(21)24-25(28-14-13-27-24)35-17-11-9-16(10-12-17)22(32)23-29-19-7-3-4-8-20(19)30-23/h3-4,7-14,18,21H,2,5-6,15H2,1H3,(H,29,30)(H,33,34)/t18?,21-/m1/s1
InChIKeyZTCFFRANKHZJST-BDPMCISCSA-N
XLogP4.46
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid (CID 70893613) is (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid is CC[C@@H]1C(C(=O)O)CCCN1c1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid?
The InChIKey is ZTCFFRANKHZJST-BDPMCISCSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-2-21-18(26(33)34)6-5-15-31(21)24-25(28-14-13-27-24)35-17-11-9-16(10-12-17)22(32)23-29-19-7-3-4-8-20(19)30-23/h3-4,7-14,18,21H,2,5-6,15H2,1H3,(H,29,30)(H,33,34)/t18?,21-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid?
(2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid has a molecular weight of 471.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-2-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70893613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).