2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine

C51H52F6N16O5S2 — CID 157115104

About 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine

2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine (PubChem CID 157115104) has the molecular formula C51H52F6N16O5S2 and a molecular weight of 1147.21 g/mol. Its IUPAC name is 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine.

Molecular Properties

• Compound Name: 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine
• PubChem CID: 157115104
• Molecular Formula: C51H52F6N16O5S2
• Molecular Weight: 1147.21 g/mol
• Exact Mass: 1146.37
• IUPAC Name: 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine
• SMILES: C.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CC(=O)NCc2ccnc(C(F)(F)F)c2)C3=O)n1.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CC(=O)O)C3=O)n1.NCc1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C25H23F3N8O2S.C18H18N6O3S.C7H7F3N2.CH4/c1-24(2)21-15(11-17(39-21)16-5-8-30-23(33-16)34-19-6-9-32-35(19)3)22(38)36(24)13-20(37)31-12-14-4-7-29-18(10-14)25(26,27)28;1-18(2)15-10(16(27)24(18)9-14(25)26)8-12(28-15)11-4-6-19-17(21-11)22-13-5-7-20-23(13)3;8-7(9,10)6-3-5(4-11)1-2-12-6;/h4-11H,12-13H2,1-3H3,(H,31,37)(H,30,33,34);4-8H,9H2,1-3H3,(H,25,26)(H,19,21,22);1-3H,4,11H2;1H4
• InChIKey: AHHPMRMDJJUBRZ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 270.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.21
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine?

The IUPAC name of 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine (CID 157115104) is 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine.

What is the SMILES notation for 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine?

The canonical SMILES for 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine is C.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CC(=O)NCc2ccnc(C(F)(F)F)c2)C3=O)n1.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CC(=O)O)C3=O)n1.NCc1ccnc(C(F)(F)F)c1.

What is the InChIKey of 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine?

The InChIKey is AHHPMRMDJJUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O2S.C18H18N6O3S.C7H7F3N2.CH4/c1-24(2)21-15(11-17(39-21)16-5-8-30-23(33-16)34-19-6-9-32-35(19)3)22(38)36(24)13-20(37)31-12-14-4-7-29-18(10-14)25(26,27)28;1-18(2)15-10(16(27)24(18)9-14(25)26)8-12(28-15)11-4-6-19-17(21-11)22-13-5-7-20-23(13)3;8-7(9,10)6-3-5(4-11)1-2-12-6;/h4-11H,12-13H2,1-3H3,(H,31,37)(H,30,33,34);4-8H,9H2,1-3H3,(H,25,26)(H,19,21,22);1-3H,4,11H2;1H4.

What are the key properties of 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine?

2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine has a molecular weight of 1147.21 g/mol, XLogP of 8.76, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]acetic acid;2-[6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]acetamide;methane;[2-(trifluoromethyl)-4-pyridinyl]methanamine is sourced from PubChem (CID 157115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).