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

C22H29F3N5O3- — CID 158622210

IUPAC2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide
SMILESCC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H20F3N2O.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/h8-9,16H,4-7H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m0./s1
InChIKeyHYDKGRFYGOOPFR-FVGYRXGTSA-N
MW468.50 g/mol
LogP4.79
Rot. Bonds3

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

2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide (PubChem CID 158622210) has the molecular formula C22H29F3N5O3- and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide.

Molecular Properties

Compound Name2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide
PubChem CID158622210
Molecular FormulaC22H29F3N5O3-
Molecular Weight468.50 g/mol
Exact Mass468.22
IUPAC Name2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide
SMILESCC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H20F3N2O.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/h8-9,16H,4-7H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m0./s1
InChIKeyHYDKGRFYGOOPFR-FVGYRXGTSA-N
XLogP4.79
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide?
The IUPAC name of 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide (CID 158622210) is 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide.
What is the SMILES notation for 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide?
The canonical SMILES for 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide is CC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12.
What is the InChIKey of 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide?
The InChIKey is HYDKGRFYGOOPFR-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H20F3N2O.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/h8-9,16H,4-7H2,1-3H3;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m0./s1.
What are the key properties of 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide?
2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide has a molecular weight of 468.50 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;[(2R)-3,3-dimethyl-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]azanide is sourced from PubChem (CID 158622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).