dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride

C83H113BrClCs2F4N15O8 — CID 161143877

About dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride

dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride (PubChem CID 161143877) has the molecular formula C83H113BrClCs2F4N15O8 and a molecular weight of 1906.07 g/mol. Its IUPAC name is dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride
• PubChem CID: 161143877
• Molecular Formula: C83H113BrClCs2F4N15O8
• Molecular Weight: 1906.07 g/mol
• Exact Mass: 1903.58
• IUPAC Name: dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride
• SMILES: Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(CC5CC5(F)F)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCNCC4)c3)nc21.FC1(F)CC1CBr.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C28H39N5O3.C27H35F2N5O.C23H31N5O.C4H5BrF2.CH2O3.ClH.2Cs.H/c1-27(2,3)19-33-23-12-11-22(29-24(23)30(7)25(33)34)21-10-8-9-20(17-21)18-31-13-15-32(16-14-31)26(35)36-28(4,5)6;1-26(2,3)18-34-23-9-8-22(30-24(23)31(4)25(34)35)20-7-5-6-19(14-20)16-32-10-12-33(13-11-32)17-21-15-27(21,28)29;1-23(2,3)16-28-20-9-8-19(25-21(20)26(4)22(28)29)18-7-5-6-17(14-18)15-27-12-10-24-11-13-27;5-2-3-1-4(3,6)7;2-1-4-3;;;;/h8-12,17H,13-16,18-19H2,1-7H3;5-9,14,21H,10-13,15-18H2,1-4H3;5-9,14,24H,10-13,15-16H2,1-4H3;3H,1-2H2;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: MPUBEOXEWMEXMD-UHFFFAOYSA-M
• XLogP: 6.59
• TPSA: 223.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.07
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride?

The IUPAC name of dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride (CID 161143877) is dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride.

What is the SMILES notation for dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride?

The canonical SMILES for dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride is Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCN(CC5CC5(F)F)CC4)c3)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CN4CCNCC4)c3)nc21.FC1(F)CC1CBr.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride?

The InChIKey is MPUBEOXEWMEXMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N5O3.C27H35F2N5O.C23H31N5O.C4H5BrF2.CH2O3.ClH.2Cs.H/c1-27(2,3)19-33-23-12-11-22(29-24(23)30(7)25(33)34)21-10-8-9-20(17-21)18-31-13-15-32(16-14-31)26(35)36-28(4,5)6;1-26(2,3)18-34-23-9-8-22(30-24(23)31(4)25(34)35)20-7-5-6-19(14-20)16-32-10-12-33(13-11-32)17-21-15-27(21,28)29;1-23(2,3)16-28-20-9-8-19(25-21(20)26(4)22(28)29)18-7-5-6-17(14-18)15-27-12-10-24-11-13-27;5-2-3-1-4(3,6)7;2-1-4-3;;;;/h8-12,17H,13-16,18-19H2,1-7H3;5-9,14,21H,10-13,15-18H2,1-4H3;5-9,14,24H,10-13,15-16H2,1-4H3;3H,1-2H2;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride?

dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride has a molecular weight of 1906.07 g/mol, XLogP of 6.59, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride is sourced from PubChem (CID 161143877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).