[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)

C102H111F14N31O9S2 — CID 167665232

About [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)

[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one) (PubChem CID 167665232) has the molecular formula C102H111F14N31O9S2 and a molecular weight of 2245.32 g/mol. Its IUPAC name is [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one).

Molecular Properties

• Compound Name: [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)
• PubChem CID: 167665232
• Molecular Formula: C102H111F14N31O9S2
• Molecular Weight: 2245.32 g/mol
• Exact Mass: 2243.84
• IUPAC Name: [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)
• SMILES: Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3(C(F)(F)F)CC3)n2)cn1.O=C([C@@H]1CC1(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CC5)c4)n3)CC1CC2.[C-]#[N+]c1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H23F3N6O.C21H22F2N6O.C20H20F3N7O.2C20H23F3N6O3S/c1-29-12-14(11-26-29)27-19-25-7-4-17(28-19)13-8-15-2-3-16(9-13)30(15)18(31)10-20(5-6-20)21(22,23)24;22-21(23)9-17(21)19(30)29-15-3-4-16(29)8-12(7-15)18-5-6-24-20(27-18)26-13-10-25-28(11-13)14-1-2-14;1-24-16-10-25-19(27-13-9-26-29(2)11-13)28-18(16)12-7-14-3-4-15(8-12)30(14)17(31)5-6-20(21,22)23;2*1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23/h4,7-8,11-12,15-16H,2-3,5-6,9-10H2,1H3,(H,25,27,28);5-7,10-11,14-17H,1-4,8-9H2,(H,24,26,27);7,9-11,14-15H,3-6,8H2,2H3,(H,25,27,28);2*7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27)/t;15?,16?,17-;;;/m.0.../s1
• InChIKey: SNORAFQICJKYGW-KMRSOTFCSA-N
• XLogP: 17.07
• TPSA: 452.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.32
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)?

The IUPAC name of [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one) (CID 167665232) is [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one).

What is the SMILES notation for [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)?

The canonical SMILES for [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one) is Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3(C(F)(F)F)CC3)n2)cn1.O=C([C@@H]1CC1(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CC5)c4)n3)CC1CC2.[C-]#[N+]c1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.

What is the InChIKey of [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)?

The InChIKey is SNORAFQICJKYGW-KMRSOTFCSA-N. The full InChI is InChI=1S/C21H23F3N6O.C21H22F2N6O.C20H20F3N7O.2C20H23F3N6O3S/c1-29-12-14(11-26-29)27-19-25-7-4-17(28-19)13-8-15-2-3-16(9-13)30(15)18(31)10-20(5-6-20)21(22,23)24;22-21(23)9-17(21)19(30)29-15-3-4-16(29)8-12(7-15)18-5-6-24-20(27-18)26-13-10-25-28(11-13)14-1-2-14;1-24-16-10-25-19(27-13-9-26-29(2)11-13)28-18(16)12-7-14-3-4-15(8-12)30(14)17(31)5-6-20(21,22)23;2*1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23/h4,7-8,11-12,15-16H,2-3,5-6,9-10H2,1H3,(H,25,27,28);5-7,10-11,14-17H,1-4,8-9H2,(H,24,26,27);7,9-11,14-15H,3-6,8H2,2H3,(H,25,27,28);2*7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27)/t;15?,16?,17-;;;/m.0.../s1.

What are the key properties of [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)?

[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one) has a molecular weight of 2245.32 g/mol, XLogP of 17.07, 27 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;4,4,4-trifluoro-1-[3-[5-isocyano-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one) is sourced from PubChem (CID 167665232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).