4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid

C26H28N4O5 — CID 156541501

IUPAC4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-21-7-3-4-8-22(21)35-20-6-5-13-30(17-20)24-16-27-15-23(28-24)29-25(31)14-18-9-11-19(12-10-18)26(32)33/h3-4,7-12,15-16,20H,2,5-6,13-14,17H2,1H3,(H,32,33)(H,28,29,31)/t20-/m1/s1
InChIKeyYLONYRFPTUCNGE-HXUWFJFHSA-N
MW476.53 g/mol
LogP3.80
Rot. Bonds9

About 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid

4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 156541501) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID156541501
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-21-7-3-4-8-22(21)35-20-6-5-13-30(17-20)24-16-27-15-23(28-24)29-25(31)14-18-9-11-19(12-10-18)26(32)33/h3-4,7-12,15-16,20H,2,5-6,13-14,17H2,1H3,(H,32,33)(H,28,29,31)/t20-/m1/s1
InChIKeyYLONYRFPTUCNGE-HXUWFJFHSA-N
XLogP3.80
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353
4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 156541437
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
CID 156541428
3-[4-[2-[[6-[(3R)-3-(2-cyclopropyloxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-dimethylpropanoic acid
CID 156541214
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]acetamide
CID 156541629
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 170442147
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-methyl-2-phenylpropanamide
CID 156541554
4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
CID 156541358
1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 175808002
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338
4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541147

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid (CID 156541501) is 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)Cc3ccc(C(=O)O)cc3)n2)C1.
What is the InChIKey of 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is YLONYRFPTUCNGE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-34-21-7-3-4-8-22(21)35-20-6-5-13-30(17-20)24-16-27-15-23(28-24)29-25(31)14-18-9-11-19(12-10-18)26(32)33/h3-4,7-12,15-16,20H,2,5-6,13-14,17H2,1H3,(H,32,33)(H,28,29,31)/t20-/m1/s1.
What are the key properties of 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 156541501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).