(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H30F3N5O3 — CID 171926470

IUPAC(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H21F3N2O.C10H9N3O2/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,4-7,16H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m0./s1
InChIKeyMJBBEQNYSNBZSK-FVGYRXGTSA-N
MW469.51 g/mol
LogP3.69
Rot. Bonds3

About (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171926470) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171926470
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Name(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H21F3N2O.C10H9N3O2/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,4-7,16H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m0./s1
InChIKeyMJBBEQNYSNBZSK-FVGYRXGTSA-N
XLogP3.69
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171926470) is (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)[C@@H](N)C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is MJBBEQNYSNBZSK-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H21F3N2O.C10H9N3O2/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,4-7,16H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m0./s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 171926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).