cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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

C90H95N31O7S3 — CID 159095442

About cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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

cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 159095442) has the molecular formula C90H95N31O7S3 and a molecular weight of 1819.16 g/mol. Its IUPAC name is cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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: cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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: 159095442
• Molecular Formula: C90H95N31O7S3
• Molecular Weight: 1819.16 g/mol
• Exact Mass: 1817.72
• IUPAC Name: cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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(CC#N)(n2cc(-c3ccnc4[nH]ccc34)c(C)n2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)C2CC2)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/C19H18N6O.C18H21N7OS.C18H20N6O2S.C18H18N6O.C17H18N6O2S/c1-20-10-19(11-24(12-19)18(26)13-2-3-13)25-9-14(8-23-25)15-4-6-21-17-16(15)5-7-22-17;1-19-11-18(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;1-2-26(24,25)22-11-17(12-22,5-6-18)23-10-13(9-21-23)14-3-7-19-16-15(14)4-8-20-16/h4-9,13H,2-3,10-12H2,(H,21,22);5-10H,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);3-4,7-10H,2,5,11-12H2,1H3,(H,19,20)
• InChIKey: KCPJRVKCZCDTID-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 432.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.16
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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 cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 159095442) is cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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(CC#N)(n2cc(-c3ccnc4[nH]ccc34)c(C)n2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)C2CC2)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 cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 KCPJRVKCZCDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O.C18H21N7OS.C18H20N6O2S.C18H18N6O.C17H18N6O2S/c1-20-10-19(11-24(12-19)18(26)13-2-3-13)25-9-14(8-23-25)15-4-6-21-17-16(15)5-7-22-17;1-19-11-18(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;1-2-26(24,25)22-11-17(12-22,5-6-18)23-10-13(9-21-23)14-3-7-19-16-15(14)4-8-20-16/h4-9,13H,2-3,10-12H2,(H,21,22);5-10H,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);3-4,7-10H,2,5,11-12H2,1H3,(H,19,20).

What are the key properties of cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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?

cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 1819.16 g/mol, XLogP of 9.76, 23 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;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 159095442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).