2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium

C75H100Br2ClF12N16O7Pd- — CID 161174620

About 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium

2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium (PubChem CID 161174620) has the molecular formula C75H100Br2ClF12N16O7Pd- and a molecular weight of 1867.39 g/mol. Its IUPAC name is 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium.

Molecular Properties

• Compound Name: 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium
• PubChem CID: 161174620
• Molecular Formula: C75H100Br2ClF12N16O7Pd-
• Molecular Weight: 1867.39 g/mol
• Exact Mass: 1863.49
• IUPAC Name: 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium
• SMILES: CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.FC1(F)CCCCC1.N#CCBr.N#CCN1CCC(F)(F)CC1.NCCN1CCC(F)(F)CC1.Nc1ccc(NCCN2CCC(F)(F)CC2)cn1.O=[N+]([O-])c1ccc(Br)cn1.O=c1ccc(NCCN2CCC(F)(F)CC2)c[nH]1.[CH3-].[H][H].[Pd]
• InChI: InChI=1S/C22H17ClF2N2O3.C12H18F2N4.C12H17F2N3O.C7H14F2N2.C7H10F2N2.C6H10F2.C5H3BrN2O2.C2H2BrN.CH4O.CH3.Pd.H2/c1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;13-12(14)3-6-18(7-4-12)8-5-16-10-1-2-11(15)17-9-10;13-12(14)3-6-17(7-4-12)8-5-15-10-1-2-11(18)16-9-10;2*8-7(9)1-4-11(5-2-7)6-3-10;7-6(8)4-2-1-3-5-6;6-4-1-2-5(7-3-4)8(9)10;3-1-2-4;1-2;;;/h3-9H,10-11H2,1-2H3;1-2,9,16H,3-8H2,(H2,15,17);1-2,9,15H,3-8H2,(H,16,18);1-6,10H2;1-2,4-6H2;1-5H2;1-3H;1H2;2H,1H3;1H3;;1H/q;;;;;;;;;-1
• InChIKey: GJXHQEUGJCYHBB-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 310.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.39
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium?

The IUPAC name of 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium (CID 161174620) is 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium.

What is the SMILES notation for 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium?

The canonical SMILES for 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium is CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.FC1(F)CCCCC1.N#CCBr.N#CCN1CCC(F)(F)CC1.NCCN1CCC(F)(F)CC1.Nc1ccc(NCCN2CCC(F)(F)CC2)cn1.O=[N+]([O-])c1ccc(Br)cn1.O=c1ccc(NCCN2CCC(F)(F)CC2)c[nH]1.[CH3-].[H][H].[Pd].

What is the InChIKey of 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium?

The InChIKey is GJXHQEUGJCYHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3.C12H18F2N4.C12H17F2N3O.C7H14F2N2.C7H10F2N2.C6H10F2.C5H3BrN2O2.C2H2BrN.CH4O.CH3.Pd.H2/c1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;13-12(14)3-6-18(7-4-12)8-5-16-10-1-2-11(15)17-9-10;13-12(14)3-6-17(7-4-12)8-5-15-10-1-2-11(18)16-9-10;2*8-7(9)1-4-11(5-2-7)6-3-10;7-6(8)4-2-1-3-5-6;6-4-1-2-5(7-3-4)8(9)10;3-1-2-4;1-2;;;/h3-9H,10-11H2,1-2H3;1-2,9,16H,3-8H2,(H2,15,17);1-2,9,15H,3-8H2,(H,16,18);1-6,10H2;1-2,4-6H2;1-5H2;1-3H;1H2;2H,1H3;1H3;;1H/q;;;;;;;;;-1;;.

What are the key properties of 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium?

2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium has a molecular weight of 1867.39 g/mol, XLogP of 15.64, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetonitrile;5-bromo-2-nitropyridine;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;1,1-difluorocyclohexane;2-(4,4-difluoropiperidin-1-yl)acetonitrile;2-(4,4-difluoropiperidin-1-yl)ethanamine;5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-1H-pyridin-2-one;5-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]pyridine-2,5-diamine;methanol;molecular hydrogen;palladium is sourced from PubChem (CID 161174620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).