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

C20H25F3N6O2 — CID 118116062

IUPAC2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC(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)
InChIKeyMEOLRVXRUNOOKT-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.87
Rot. Bonds7

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

2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116062) 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-(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-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116062
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC(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)
InChIKeyMEOLRVXRUNOOKT-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(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-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116062) is 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(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-(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-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC(C)CC(F)(F)F)c3n2)CC1.
What is the InChIKey of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MEOLRVXRUNOOKT-UHFFFAOYSA-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).
What are the key properties of 2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-(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-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).