3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide

C40H41F3N10O4 — CID 146559793

IUPAC3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)cc1
InChIInChI=1S/C40H41F3N10O4/c41-40(42,43)32-14-20-53(49-32)33-22-45-35(36(44)55)37(47-33)46-28-3-1-25(2-4-28)26-11-15-50(16-12-26)23-24-9-17-51(18-10-24)29-5-6-30-27(21-29)13-19-52(39(30)57)31-7-8-34(54)48-38(31)56/h1-6,13-14,19-22,24,26,31H,7-12,15-18,23H2,(H2,44,55)(H,46,47)(H,48,54,56)
InChIKeyWSGKELXKOUALCP-UHFFFAOYSA-N
MW782.83 g/mol
LogP4.91
Rot. Bonds9

About 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide (PubChem CID 146559793) has the molecular formula C40H41F3N10O4 and a molecular weight of 782.83 g/mol. Its IUPAC name is 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
PubChem CID146559793
Molecular FormulaC40H41F3N10O4
Molecular Weight782.83 g/mol
Exact Mass782.33
IUPAC Name3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)cc1
InChIInChI=1S/C40H41F3N10O4/c41-40(42,43)32-14-20-53(49-32)33-22-45-35(36(44)55)37(47-33)46-28-3-1-25(2-4-28)26-11-15-50(16-12-26)23-24-9-17-51(18-10-24)29-5-6-30-27(21-29)13-19-52(39(30)57)31-7-8-34(54)48-38(31)56/h1-6,13-14,19-22,24,26,31H,7-12,15-18,23H2,(H2,44,55)(H,46,47)(H,48,54,56)
InChIKeyWSGKELXKOUALCP-UHFFFAOYSA-N
XLogP4.91
TPSA173.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide (CID 146559793) is 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(CC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The InChIKey is WSGKELXKOUALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N10O4/c41-40(42,43)32-14-20-53(49-32)33-22-45-35(36(44)55)37(47-33)46-28-3-1-25(2-4-28)26-11-15-50(16-12-26)23-24-9-17-51(18-10-24)29-5-6-30-27(21-29)13-19-52(39(30)57)31-7-8-34(54)48-38(31)56/h1-6,13-14,19-22,24,26,31H,7-12,15-18,23H2,(H2,44,55)(H,46,47)(H,48,54,56).
What are the key properties of 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide has a molecular weight of 782.83 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146559793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).