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

C20H25F3N6O2 — CID 118116120

IUPAC2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](C)CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C20H25F3N6O2/c1-3-16(30)29-6-4-13(5-7-29)27-15-11-25-18-17(28-15)14(10-24-18)19(31)26-9-12(2)8-20(21,22)23/h3,10-13H,1,4-9H2,2H3,(H,24,25)(H,26,31)(H,27,28)/t12-/m1/s1
InChIKeyMEOLRVXRUNOOKT-GFCCVEGCSA-N
MW438.45 g/mol
LogP2.87
Rot. Bonds7

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

2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116120) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116120
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](C)CC(F)(F)F)c3n2)CC1
InChIInChI=1S/C20H25F3N6O2/c1-3-16(30)29-6-4-13(5-7-29)27-15-11-25-18-17(28-15)14(10-24-18)19(31)26-9-12(2)8-20(21,22)23/h3,10-13H,1,4-9H2,2H3,(H,24,25)(H,26,31)(H,27,28)/t12-/m1/s1
InChIKeyMEOLRVXRUNOOKT-GFCCVEGCSA-N
XLogP2.87
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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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-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(1-acetylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236112

Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116120) is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](C)CC(F)(F)F)c3n2)CC1.
What is the InChIKey of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MEOLRVXRUNOOKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-3-16(30)29-6-4-13(5-7-29)27-15-11-25-18-17(28-15)14(10-24-18)19(31)26-9-12(2)8-20(21,22)23/h3,10-13H,1,4-9H2,2H3,(H,24,25)(H,26,31)(H,27,28)/t12-/m1/s1.
What are the key properties of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.87, 7 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-[(2R)-4,4,4-trifluoro-2-methylbutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).