2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C19H21F3N6O2 — CID 118115669

IUPAC2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H]4C[C@H]4C(F)(F)F)c3n2)CC1
InChIInChI=1S/C19H21F3N6O2/c1-2-15(29)28-5-3-10(4-6-28)25-14-9-24-17-16(27-14)11(8-23-17)18(30)26-13-7-12(13)19(20,21)22/h2,8-10,12-13H,1,3-7H2,(H,23,24)(H,25,27)(H,26,30)/t12-,13-/m1/s1
InChIKeyLQLNGEMDEZXPBE-CHWSQXEVSA-N
MW422.41 g/mol
LogP2.23
Rot. Bonds5

About 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115669) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115669
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H]4C[C@H]4C(F)(F)F)c3n2)CC1
InChIInChI=1S/C19H21F3N6O2/c1-2-15(29)28-5-3-10(4-6-28)25-14-9-24-17-16(27-14)11(8-23-17)18(30)26-13-7-12(13)19(20,21)22/h2,8-10,12-13H,1,3-7H2,(H,23,24)(H,25,27)(H,26,30)/t12-,13-/m1/s1
InChIKeyLQLNGEMDEZXPBE-CHWSQXEVSA-N
XLogP2.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Cyclopropyl-N-[(2s)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 44192904
2-Cyclopropyl-N-[(2r)-1-Oxo-1-(Piperidin-1-Yl)propan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 53385838
2-Cyclopropyl-N-[(2s)-3,3-Dimethylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54673259
2-Cyclopropyl-N-[(2r)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54674990
N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386309
2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-2-((S)-3-cyano-pyrrolidin-1-yl)-1-cyclopropyl-2-oxo-ethyl]-amide
CID 53386418
2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-2-((R)-3-cyano-pyrrolidin-1-yl)-1-cyclopropyl-2-oxo-ethyl]-amide
CID 53386421
Jak-IN-1
CID 54589404
cis-3,3,3-Trifluoro-1-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]-pyrimidin-4-yl)amino)piperidin-1-yl)propan-1-one
CID 11164105
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
2-cyclopropyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385837
N-[(2R)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385938

Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115669) is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H]4C[C@H]4C(F)(F)F)c3n2)CC1.
What is the InChIKey of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LQLNGEMDEZXPBE-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-2-15(29)28-5-3-10(4-6-28)25-14-9-24-17-16(27-14)11(8-23-17)18(30)26-13-7-12(13)19(20,21)22/h2,8-10,12-13H,1,3-7H2,(H,23,24)(H,25,27)(H,26,30)/t12-,13-/m1/s1.
What are the key properties of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).