1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

C46H43F3N12O4 — CID 129104331

IUPAC1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N(C)CC(F)(F)F)n2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N4CCC4)n2)C(=O)C3(C)C)cn1
InChIInChI=1S/C23H21F3N6O2.C23H22N6O2/c1-13-28-8-15(9-29-13)14-5-6-16-18(7-14)32(21(34)22(16,2)3)19-11-27-10-17(30-19)20(33)31(4)12-23(24,25)26;1-14-25-10-16(11-26-14)15-5-6-17-19(9-15)29(22(31)23(17,2)3)20-13-24-12-18(27-20)21(30)28-7-4-8-28/h5-11H,12H2,1-4H3;5-6,9-13H,4,7-8H2,1-3H3
InChIKeyDPOAPRJFVLUUDK-UHFFFAOYSA-N
MW884.92 g/mol
LogP6.88
Rot. Bonds7

About 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (PubChem CID 129104331) has the molecular formula C46H43F3N12O4 and a molecular weight of 884.92 g/mol. Its IUPAC name is 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
PubChem CID129104331
Molecular FormulaC46H43F3N12O4
Molecular Weight884.92 g/mol
Exact Mass884.35
IUPAC Name1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N(C)CC(F)(F)F)n2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N4CCC4)n2)C(=O)C3(C)C)cn1
InChIInChI=1S/C23H21F3N6O2.C23H22N6O2/c1-13-28-8-15(9-29-13)14-5-6-16-18(7-14)32(21(34)22(16,2)3)19-11-27-10-17(30-19)20(33)31(4)12-23(24,25)26;1-14-25-10-16(11-26-14)15-5-6-17-19(9-15)29(22(31)23(17,2)3)20-13-24-12-18(27-20)21(30)28-7-4-8-28/h5-11H,12H2,1-4H3;5-6,9-13H,4,7-8H2,1-3H3
InChIKeyDPOAPRJFVLUUDK-UHFFFAOYSA-N
XLogP6.88
TPSA184.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The IUPAC name of 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (CID 129104331) is 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The canonical SMILES for 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N(C)CC(F)(F)F)n2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2cncc(C(=O)N4CCC4)n2)C(=O)C3(C)C)cn1.
What is the InChIKey of 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
The InChIKey is DPOAPRJFVLUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C23H22N6O2/c1-13-28-8-15(9-29-13)14-5-6-16-18(7-14)32(21(34)22(16,2)3)19-11-27-10-17(30-19)20(33)31(4)12-23(24,25)26;1-14-25-10-16(11-26-14)15-5-6-17-19(9-15)29(22(31)23(17,2)3)20-13-24-12-18(27-20)21(30)28-7-4-8-28/h5-11H,12H2,1-4H3;5-6,9-13H,4,7-8H2,1-3H3.
What are the key properties of 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?
1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide has a molecular weight of 884.92 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azetidine-1-carbonyl)pyrazin-2-yl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;6-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 129104331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).