N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

C93H100F9N33O5 — CID 167636780

About N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 167636780) has the molecular formula C93H100F9N33O5 and a molecular weight of 1931.03 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
• PubChem CID: 167636780
• Molecular Formula: C93H100F9N33O5
• Molecular Weight: 1931.03 g/mol
• Exact Mass: 1929.84
• IUPAC Name: N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
• InChI: InChI=1S/3C19H20F2N6O.C18H20F3N7O.C18H20N8O/c3*1-26-10-12(9-23-26)24-18-22-5-4-16(25-18)11-6-13-2-3-14(7-11)27(13)17(28)15-8-19(15,20)21;1-27-9-12(8-24-27)25-16-22-5-4-15(26-16)11-6-13-2-3-14(7-11)28(13)17(29)23-10-18(19,20)21;1-25-11-13(10-22-25)23-17-20-6-4-16(24-17)12-8-14-2-3-15(9-12)26(14)18(27)21-7-5-19/h3*4-6,9-10,13-15H,2-3,7-8H2,1H3,(H,22,24,25);4-6,8-9,13-14H,2-3,7,10H2,1H3,(H,23,29)(H,22,25,26);4,6,8,10-11,14-15H,2-3,7,9H2,1H3,(H,21,27)(H,20,23,24)/t13?,14?,15-;13-,14+,15+;13-,14+,15-;;/m010../s1
• InChIKey: OPBSFEHNNZMCJN-HYBLULIZSA-N
• XLogP: 12.92
• TPSA: 427.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.03
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?

The IUPAC name of N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 167636780) is N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?

The canonical SMILES for N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.

What is the InChIKey of N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?

The InChIKey is OPBSFEHNNZMCJN-HYBLULIZSA-N. The full InChI is InChI=1S/3C19H20F2N6O.C18H20F3N7O.C18H20N8O/c3*1-26-10-12(9-23-26)24-18-22-5-4-16(25-18)11-6-13-2-3-14(7-11)27(13)17(28)15-8-19(15,20)21;1-27-9-12(8-24-27)25-16-22-5-4-15(26-16)11-6-13-2-3-14(7-11)28(13)17(29)23-10-18(19,20)21;1-25-11-13(10-22-25)23-17-20-6-4-16(24-17)12-8-14-2-3-15(9-12)26(14)18(27)21-7-5-19/h3*4-6,9-10,13-15H,2-3,7-8H2,1H3,(H,22,24,25);4-6,8-9,13-14H,2-3,7,10H2,1H3,(H,23,29)(H,22,25,26);4,6,8,10-11,14-15H,2-3,7,9H2,1H3,(H,21,27)(H,20,23,24)/t13?,14?,15-;13-,14+,15+;13-,14+,15-;;/m010../s1.

What are the key properties of N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?

N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 1931.03 g/mol, XLogP of 12.92, 20 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 167636780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).