(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid

C22H20N4O3 — CID 126817902

IUPAC(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(Nc3cnccn3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H20N4O3/c27-21(16-7-4-8-17(11-16)25-20-12-23-9-10-24-20)26-13-18(19(14-26)22(28)29)15-5-2-1-3-6-15/h1-12,18-19H,13-14H2,(H,24,25)(H,28,29)/t18-,19+/m0/s1
InChIKeyREGUDSWDTNJZHI-RBUKOAKNSA-N
MW388.43 g/mol
LogP3.16
Rot. Bonds5

About (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 126817902) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID126817902
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(Nc3cnccn3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H20N4O3/c27-21(16-7-4-8-17(11-16)25-20-12-23-9-10-24-20)26-13-18(19(14-26)22(28)29)15-5-2-1-3-6-15/h1-12,18-19H,13-14H2,(H,24,25)(H,28,29)/t18-,19+/m0/s1
InChIKeyREGUDSWDTNJZHI-RBUKOAKNSA-N
XLogP3.16
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 124700883
[(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
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 166247730
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
N-benzyl-3-(pyrazin-2-ylamino)benzamide
CID 117091377
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid (CID 126817902) is (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cccc(Nc3cnccn3)c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is REGUDSWDTNJZHI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-21(16-7-4-8-17(11-16)25-20-12-23-9-10-24-20)26-13-18(19(14-26)22(28)29)15-5-2-1-3-6-15/h1-12,18-19H,13-14H2,(H,24,25)(H,28,29)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126817902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).