2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one

C87H94ClN33O8S4 — CID 159294891

About 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one

2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 159294891) has the molecular formula C87H94ClN33O8S4 and a molecular weight of 1893.65 g/mol. Its IUPAC name is 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one
• PubChem CID: 159294891
• Molecular Formula: C87H94ClN33O8S4
• Molecular Weight: 1893.65 g/mol
• Exact Mass: 1891.65
• IUPAC Name: 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one
• SMILES: CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)c(C)n2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]c(Cl)cc34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)CC)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=C)(=O)N(C)C)C1
• InChI: InChI=1S/C18H21N7OS.C18H20N6O2S.C18H18N6O.C17H19N7O2S.C16H16ClN7O2S/c1-19-11-18(12-24(13-18)27(4,26)23(2)3)25-10-14(9-22-25)15-5-7-20-17-16(15)6-8-21-17;1-3-27(25,26)23-11-18(12-23,6-7-19)24-10-16(13(2)22-24)14-4-8-20-17-15(14)5-9-21-17;1-3-16(25)23-11-18(12-23,10-19-2)24-9-13(8-22-24)14-4-6-20-17-15(14)5-7-21-17;1-3-27(25,26)23-9-17(10-23,12(2)6-18)24-8-13(7-22-24)15-14-4-5-19-16(14)21-11-20-15;1-2-27(25,26)23-8-16(9-23,3-4-18)24-7-11(6-21-24)14-12-5-13(17)22-15(12)20-10-19-14/h5-10H,4,11-13H2,2-3H3,(H,20,21);4-5,8-10H,3,6,11-12H2,1-2H3,(H,20,21);4-9H,3,10-12H2,1H3,(H,20,21);4-5,7-8,11-12H,3,9-10H2,1-2H3,(H,19,20,21);5-7,10H,2-3,8-9H2,1H3,(H,19,20,22)
• InChIKey: LAOWUMQMZSNYRB-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 494.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.65
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The IUPAC name of 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one (CID 159294891) is 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one is CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)c(C)n2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]c(Cl)cc34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)CC)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=C)(=O)N(C)C)C1.

What is the InChIKey of 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The InChIKey is LAOWUMQMZSNYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS.C18H20N6O2S.C18H18N6O.C17H19N7O2S.C16H16ClN7O2S/c1-19-11-18(12-24(13-18)27(4,26)23(2)3)25-10-14(9-22-25)15-5-7-20-17-16(15)6-8-21-17;1-3-27(25,26)23-11-18(12-23,6-7-19)24-10-16(13(2)22-24)14-4-8-20-17-15(14)5-9-21-17;1-3-16(25)23-11-18(12-23,10-19-2)24-9-13(8-22-24)14-4-6-20-17-15(14)5-7-21-17;1-3-27(25,26)23-9-17(10-23,12(2)6-18)24-8-13(7-22-24)15-14-4-5-19-16(14)21-11-20-15;1-2-27(25,26)23-8-16(9-23,3-4-18)24-7-11(6-21-24)14-12-5-13(17)22-15(12)20-10-19-14/h5-10H,4,11-13H2,2-3H3,(H,20,21);4-5,8-10H,3,6,11-12H2,1-2H3,(H,20,21);4-9H,3,10-12H2,1H3,(H,20,21);4-5,7-8,11-12H,3,9-10H2,1-2H3,(H,19,20,21);5-7,10H,2-3,8-9H2,1H3,(H,19,20,22).

What are the key properties of 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one?

2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 1893.65 g/mol, XLogP of 8.86, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 159294891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).