N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C100H112F6N38O5 — CID 167665531

About N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 167665531) has the molecular formula C100H112F6N38O5 and a molecular weight of 2040.24 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 167665531
• Molecular Formula: C100H112F6N38O5
• Molecular Weight: 2040.24 g/mol
• Exact Mass: 2038.96
• IUPAC Name: N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
• SMILES: Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC(C#N)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CCC(C(F)(F)F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CCC(F)(F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1
• InChI: InChI=1S/C21H24F3N7O.C21H24N8O.C20H23F2N7O.C20H22N8O.C18H19FN8O/c1-29-12-15(10-26-29)27-19-25-6-4-18(28-19)13-8-16-2-3-17(9-13)31(16)20(32)30-7-5-14(11-30)21(22,23)24;1-27-13-16(11-24-27)25-20-23-6-4-19(26-20)15-8-17-2-3-18(9-15)29(17)21(30)28-7-5-14(10-22)12-28;1-27-11-14(10-24-27)25-18-23-6-4-17(26-18)13-8-15-2-3-16(9-13)29(15)19(30)28-7-5-20(21,22)12-28;1-26-12-15(9-23-26)24-19-22-5-4-18(25-19)14-6-16-2-3-17(7-14)28(16)20(29)27-10-13(8-21)11-27;1-26-10-12(8-23-26)24-17-22-9-15(19)16(25-17)11-6-13-2-3-14(7-11)27(13)18(28)21-5-4-20/h4,6,8,10,12,14,16-17H,2-3,5,7,9,11H2,1H3,(H,25,27,28);4,6,8,11,13-14,17-18H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4,6,8,10-11,15-16H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4-6,9,12-13,16-17H,2-3,7,10-11H2,1H3,(H,22,24,25);6,8-10,13-14H,2-3,5,7H2,1H3,(H,21,28)(H,22,24,25)/t;14-,17?,18?;;;/m.0.../s1
• InChIKey: SOTZSGZKFWHUJA-SPMRKCRFSA-N
• XLogP: 13.25
• TPSA: 476.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.24
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 167665531) is N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC(C#N)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CCC(C(F)(F)F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CCC(F)(F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.

What is the InChIKey of N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?

The InChIKey is SOTZSGZKFWHUJA-SPMRKCRFSA-N. The full InChI is InChI=1S/C21H24F3N7O.C21H24N8O.C20H23F2N7O.C20H22N8O.C18H19FN8O/c1-29-12-15(10-26-29)27-19-25-6-4-18(28-19)13-8-16-2-3-17(9-13)31(16)20(32)30-7-5-14(11-30)21(22,23)24;1-27-13-16(11-24-27)25-20-23-6-4-19(26-20)15-8-17-2-3-18(9-15)29(17)21(30)28-7-5-14(10-22)12-28;1-27-11-14(10-24-27)25-18-23-6-4-17(26-18)13-8-15-2-3-16(9-13)29(15)19(30)28-7-5-20(21,22)12-28;1-26-12-15(9-23-26)24-19-22-5-4-18(25-19)14-6-16-2-3-17(7-14)28(16)20(29)27-10-13(8-21)11-27;1-26-10-12(8-23-26)24-17-22-9-15(19)16(25-17)11-6-13-2-3-14(7-11)27(13)18(28)21-5-4-20/h4,6,8,10,12,14,16-17H,2-3,5,7,9,11H2,1H3,(H,25,27,28);4,6,8,11,13-14,17-18H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4,6,8,10-11,15-16H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4-6,9,12-13,16-17H,2-3,7,10-11H2,1H3,(H,22,24,25);6,8-10,13-14H,2-3,5,7H2,1H3,(H,21,28)(H,22,24,25)/t;14-,17?,18?;;;/m.0.../s1.

What are the key properties of N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?

N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 2040.24 g/mol, XLogP of 13.25, 16 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]azetidine-3-carbonitrile;(3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167665531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).