(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid

C22H28N4O2 — CID 71157631

IUPAC(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid
SMILESCCc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@@H](CC)C(=O)O)c2nc1C
InChIInChI=1S/C22H28N4O2/c1-7-16-15(9-10-17(24-16)12(3)4)20-14(6)23-21-19(25-20)13(5)11-26(21)18(8-2)22(27)28/h9-12,18H,7-8H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeyMGGHZTYHSATMPY-SFHVURJKSA-N
MW380.49 g/mol
LogP4.83
Rot. Bonds6

About (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid

(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid (PubChem CID 71157631) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid
PubChem CID71157631
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid
SMILESCCc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@@H](CC)C(=O)O)c2nc1C
InChIInChI=1S/C22H28N4O2/c1-7-16-15(9-10-17(24-16)12(3)4)20-14(6)23-21-19(25-20)13(5)11-26(21)18(8-2)22(27)28/h9-12,18H,7-8H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeyMGGHZTYHSATMPY-SFHVURJKSA-N
XLogP4.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid?
The IUPAC name of (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid (CID 71157631) is (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid?
The canonical SMILES for (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid is CCc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@@H](CC)C(=O)O)c2nc1C.
What is the InChIKey of (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid?
The InChIKey is MGGHZTYHSATMPY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-7-16-15(9-10-17(24-16)12(3)4)20-14(6)23-21-19(25-20)13(5)11-26(21)18(8-2)22(27)28/h9-12,18H,7-8H2,1-6H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid?
(2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]butanoic acid is sourced from PubChem (CID 71157631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).