tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C57H57ClN12O8S2 — CID 167706608

About tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167706608) has the molecular formula C57H57ClN12O8S2 and a molecular weight of 1137.75 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• PubChem CID: 167706608
• Molecular Formula: C57H57ClN12O8S2
• Molecular Weight: 1137.75 g/mol
• Exact Mass: 1136.36
• IUPAC Name: tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• SMILES: CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)c1.[C-]#[N+]c1ccnc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C26H24N6O3S.C25H30N4O3.C6H3ClN2O2S/c1-2-23(33)18-4-7-28-22(12-18)21-14-31-26-20(5-8-30-26)25(21)32-19-9-17(10-19)15-36(34,35)24-11-16(13-27)3-6-29-24;1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-8-5-2-3-9-6(4-5)12(7,10)11/h3-8,11-12,14,17,19H,2,9-10,15H2,1H3,(H2,30,31,32);6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);2-4H
• InChIKey: ZEOUKGQWFZBFBG-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 289.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.75
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The IUPAC name of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167706608) is tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

What is the SMILES notation for tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The canonical SMILES for tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)c1.[C-]#[N+]c1ccnc(S(=O)(=O)Cl)c1.

What is the InChIKey of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The InChIKey is ZEOUKGQWFZBFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S.C25H30N4O3.C6H3ClN2O2S/c1-2-23(33)18-4-7-28-22(12-18)21-14-31-26-20(5-8-30-26)25(21)32-19-9-17(10-19)15-36(34,35)24-11-16(13-27)3-6-29-24;1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-8-5-2-3-9-6(4-5)12(7,10)11/h3-8,11-12,14,17,19H,2,9-10,15H2,1H3,(H2,30,31,32);6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);2-4H.

What are the key properties of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 1137.75 g/mol, XLogP of 10.85, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).