dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate

C104H114Cs2N18O18S2 — CID 157073822

About dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate

dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate (PubChem CID 157073822) has the molecular formula C104H114Cs2N18O18S2 and a molecular weight of 2234.11 g/mol. Its IUPAC name is dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate.

Molecular Properties

• Compound Name: dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate
• PubChem CID: 157073822
• Molecular Formula: C104H114Cs2N18O18S2
• Molecular Weight: 2234.11 g/mol
• Exact Mass: 2232.61
• IUPAC Name: dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate
• SMILES: C.C=O.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4c(c3)c(-c3ccc(OC5CCOCC5)c(C#N)c3)cn4S(=O)(=O)c3ccccc3)cn2)CC1.CN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4c3)cn2)CC1.CN1CCC(n2cc(-c3cnc4c(c3)c(-c3ccc(OC5CCOCC5)c(C#N)c3)cn4S(=O)(=O)c3ccccc3)cn2)CC1.O=CO.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C38H40N6O6S.C34H34N6O4S.C28H30N6O2.CH2O3.CH2O2.CH2O.CH4.2Cs.H/c1-38(2,3)50-37(45)42-15-11-30(12-16-42)43-24-29(23-41-43)28-20-33-34(25-44(36(33)40-22-28)51(46,47)32-7-5-4-6-8-32)26-9-10-35(27(19-26)21-39)49-31-13-17-48-18-14-31;1-38-13-9-28(10-14-38)39-22-27(21-37-39)26-18-31-32(23-40(34(31)36-20-26)45(41,42)30-5-3-2-4-6-30)24-7-8-33(25(17-24)19-35)44-29-11-15-43-16-12-29;1-33-8-4-23(5-9-33)34-18-22(16-32-34)21-13-25-26(17-31-28(25)30-15-21)19-2-3-27(20(12-19)14-29)36-24-6-10-35-11-7-24;2-1-4-3;2-1-3;1-2;;;;/h4-10,19-20,22-25,30-31H,11-18H2,1-3H3;2-8,17-18,20-23,28-29H,9-16H2,1H3;2-3,12-13,15-18,23-24H,4-11H2,1H3,(H,30,31);1,3H;1H,(H,2,3);1H2;1H4;;;/q;;;;;;;2*+1;-1/p-1
• InChIKey: XAVHNGHCJYIJDR-UHFFFAOYSA-M
• XLogP: 9.80
• TPSA: 452.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.11
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate?

The IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate (CID 157073822) is dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate.

What is the SMILES notation for dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate?

The canonical SMILES for dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate is C.C=O.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4c(c3)c(-c3ccc(OC5CCOCC5)c(C#N)c3)cn4S(=O)(=O)c3ccccc3)cn2)CC1.CN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4c3)cn2)CC1.CN1CCC(n2cc(-c3cnc4c(c3)c(-c3ccc(OC5CCOCC5)c(C#N)c3)cn4S(=O)(=O)c3ccccc3)cn2)CC1.O=CO.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate?

The InChIKey is XAVHNGHCJYIJDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H40N6O6S.C34H34N6O4S.C28H30N6O2.CH2O3.CH2O2.CH2O.CH4.2Cs.H/c1-38(2,3)50-37(45)42-15-11-30(12-16-42)43-24-29(23-41-43)28-20-33-34(25-44(36(33)40-22-28)51(46,47)32-7-5-4-6-8-32)26-9-10-35(27(19-26)21-39)49-31-13-17-48-18-14-31;1-38-13-9-28(10-14-38)39-22-27(21-37-39)26-18-31-32(23-40(34(31)36-20-26)45(41,42)30-5-3-2-4-6-30)24-7-8-33(25(17-24)19-35)44-29-11-15-43-16-12-29;1-33-8-4-23(5-9-33)34-18-22(16-32-34)21-13-25-26(17-31-28(25)30-15-21)19-2-3-27(20(12-19)14-29)36-24-6-10-35-11-7-24;2-1-4-3;2-1-3;1-2;;;;/h4-10,19-20,22-25,30-31H,11-18H2,1-3H3;2-8,17-18,20-23,28-29H,9-16H2,1H3;2-3,12-13,15-18,23-24H,4-11H2,1H3,(H,30,31);1,3H;1H,(H,2,3);1H2;1H4;;;/q;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate?

dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate has a molecular weight of 2234.11 g/mol, XLogP of 9.80, 20 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-[1-(benzenesulfonyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;formaldehyde;formic acid;hydride;methane;5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;oxido formate is sourced from PubChem (CID 157073822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).