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

C21H27F3N6O3 — CID 118116162

IUPAC2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H](C(C)C)[C@@H](O)C(F)(F)F)c3n2)CC1
InChIInChI=1S/C21H27F3N6O3/c1-4-15(31)30-7-5-12(6-8-30)27-14-10-26-19-17(28-14)13(9-25-19)20(33)29-16(11(2)3)18(32)21(22,23)24/h4,9-12,16,18,32H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H,29,33)/t16-,18-/m1/s1
InChIKeyTUKIGDLGOFDVJU-SJLPKXTDSA-N
MW468.48 g/mol
LogP2.22
Rot. Bonds7

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

2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116162) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116162
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H](C(C)C)[C@@H](O)C(F)(F)F)c3n2)CC1
InChIInChI=1S/C21H27F3N6O3/c1-4-15(31)30-7-5-12(6-8-30)27-14-10-26-19-17(28-14)13(9-25-19)20(33)29-16(11(2)3)18(32)21(22,23)24/h4,9-12,16,18,32H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H,29,33)/t16-,18-/m1/s1
InChIKeyTUKIGDLGOFDVJU-SJLPKXTDSA-N
XLogP2.22
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116162) is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H](C(C)C)[C@@H](O)C(F)(F)F)c3n2)CC1.
What is the InChIKey of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is TUKIGDLGOFDVJU-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-4-15(31)30-7-5-12(6-8-30)27-14-10-26-19-17(28-14)13(9-25-19)20(33)29-16(11(2)3)18(32)21(22,23)24/h4,9-12,16,18,32H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H,29,33)/t16-,18-/m1/s1.
What are the key properties of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-[(2R,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).