4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid

C21H25N7O4 — CID 146558558

IUPAC4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O
InChIInChI=1S/C21H25N7O4/c1-26-9-10-28(21(26)32)15-3-2-8-27(12-15)16-11-23-17(18(22)29)19(25-16)24-14-6-4-13(5-7-14)20(30)31/h4-7,11,15H,2-3,8-10,12H2,1H3,(H2,22,29)(H,24,25)(H,30,31)/t15-/m1/s1
InChIKeyHCQMSHUXDDKLPO-OAHLLOKOSA-N
MW439.48 g/mol
LogP1.35
Rot. Bonds6

About 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid

4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid (PubChem CID 146558558) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
PubChem CID146558558
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O
InChIInChI=1S/C21H25N7O4/c1-26-9-10-28(21(26)32)15-3-2-8-27(12-15)16-11-23-17(18(22)29)19(25-16)24-14-6-4-13(5-7-14)20(30)31/h4-7,11,15H,2-3,8-10,12H2,1H3,(H2,22,29)(H,24,25)(H,30,31)/t15-/m1/s1
InChIKeyHCQMSHUXDDKLPO-OAHLLOKOSA-N
XLogP1.35
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid (CID 146558558) is 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C(=O)O)cc4)n3)C2)C1=O.
What is the InChIKey of 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
The InChIKey is HCQMSHUXDDKLPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-26-9-10-28(21(26)32)15-3-2-8-27(12-15)16-11-23-17(18(22)29)19(25-16)24-14-6-4-13(5-7-14)20(30)31/h4-7,11,15H,2-3,8-10,12H2,1H3,(H2,22,29)(H,24,25)(H,30,31)/t15-/m1/s1.
What are the key properties of 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid?
4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid has a molecular weight of 439.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 146558558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).