N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C90H102F12N34O7S2 — CID 167647647

About N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167647647) has the molecular formula C90H102F12N34O7S2 and a molecular weight of 2064.15 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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167647647
• Molecular Formula: C90H102F12N34O7S2
• Molecular Weight: 2064.15 g/mol
• Exact Mass: 2062.79
• IUPAC Name: N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1
• InChI: InChI=1S/C19H21F3N6O.2C18H20F3N7O.C18H21F3N6O2S.C17H20N8O2S/c1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22;2*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;1-26-11-13(10-23-26)24-17-22-6-4-16(25-17)12-8-14-2-3-15(9-12)27(14)30(28,29)7-5-18(19,20)21;1-24-11-13(10-20-24)22-17-19-6-4-16(23-17)12-8-14-2-3-15(9-12)25(14)28(26,27)21-7-5-18/h5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26);2*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,2-3,5,7,9H2,1H3,(H,22,24,25);4,6,8,10-11,14-15,21H,2-3,7,9H2,1H3,(H,19,22,23)/t;2*13-,14+;;/m.10../s1
• InChIKey: QCOKOICGOAJATB-UNFULYNLSA-N
• XLogP: 12.92
• TPSA: 473.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.15
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	8
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-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167647647) is N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4S(=O)(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The InChIKey is QCOKOICGOAJATB-UNFULYNLSA-N. The full InChI is InChI=1S/C19H21F3N6O.2C18H20F3N7O.C18H21F3N6O2S.C17H20N8O2S/c1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22;2*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;1-26-11-13(10-23-26)24-17-22-6-4-16(25-17)12-8-14-2-3-15(9-12)27(14)30(28,29)7-5-18(19,20)21;1-24-11-13(10-20-24)22-17-19-6-4-16(23-17)12-8-14-2-3-15(9-12)25(14)28(26,27)21-7-5-18/h5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26);2*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,2-3,5,7,9H2,1H3,(H,22,24,25);4,6,8,10-11,14-15,21H,2-3,7,9H2,1H3,(H,19,22,23)/t;2*13-,14+;;/m.10../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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 2064.15 g/mol, XLogP of 12.92, 25 rotatable bonds, 8 hydrogen bond donors, and 33 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-sulfonamide;(1R,5S)-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;(1S,5R)-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-(1-methylpyrazol-4-yl)-4-[8-(3,3,3-trifluoropropylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).