3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid

C19H22N4O3 — CID 124700883

IUPAC3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C19H22N4O3/c24-18(25)7-6-14-3-2-10-23(13-14)19(26)15-4-1-5-16(11-15)22-17-12-20-8-9-21-17/h1,4-5,8-9,11-12,14H,2-3,6-7,10,13H2,(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeySKAYXALSMLAHFA-AWEZNQCLSA-N
MW354.41 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid (PubChem CID 124700883) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
PubChem CID124700883
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C19H22N4O3/c24-18(25)7-6-14-3-2-10-23(13-14)19(26)15-4-1-5-16(11-15)22-17-12-20-8-9-21-17/h1,4-5,8-9,11-12,14H,2-3,6-7,10,13H2,(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeySKAYXALSMLAHFA-AWEZNQCLSA-N
XLogP2.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124684724
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124690900
[(3S)-3-[2-[2-(pyrazin-2-ylamino)-4-pyridinyl]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95838117
[3-[2-[2-(pyrazin-2-ylamino)-4-pyridinyl]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110267556
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
phenyl-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124998713
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 166247730

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid (CID 124700883) is 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1.
What is the InChIKey of 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid?
The InChIKey is SKAYXALSMLAHFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-18(25)7-6-14-3-2-10-23(13-14)19(26)15-4-1-5-16(11-15)22-17-12-20-8-9-21-17/h1,4-5,8-9,11-12,14H,2-3,6-7,10,13H2,(H,21,22)(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).