5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine

C49H51Cl5F4N12O10 — CID 158585313

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine (PubChem CID 158585313) has the molecular formula C49H51Cl5F4N12O10 and a molecular weight of 1221.28 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine.

Molecular Properties

• Compound Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine
• PubChem CID: 158585313
• Molecular Formula: C49H51Cl5F4N12O10
• Molecular Weight: 1221.28 g/mol
• Exact Mass: 1218.22
• IUPAC Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine
• SMILES: CCn1nc(C)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCn1nc(C)cc1C(=O)O.CN1CCOCC1.COc1nc(Cl)nc(OC)n1.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
• InChI: InChI=1S/C19H15ClF2N4O3.C12H7ClF2N2O2.C7H10N2O2.C5H6ClN3O2.C5H11NO.CH2Cl2/c1-3-26-14(6-10(2)25-26)18(27)24-17-5-4-11(9-23-17)12-7-15-16(8-13(12)20)29-19(21,22)28-15;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-9-6(7(10)11)4-5(2)8-9;1-10-4-7-3(6)8-5(9-4)11-2;1-6-2-4-7-5-3-6;2-1-3/h4-9H,3H2,1-2H3,(H,23,24,27);1-5H,(H2,16,17);4H,3H2,1-2H3,(H,10,11);1-2H3;2-5H2,1H3;1H2
• InChIKey: HTTGMPNUPPYKDX-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 260.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.28
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine?

The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine (CID 158585313) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine.

What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine?

The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine is CCn1nc(C)cc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCn1nc(C)cc1C(=O)O.CN1CCOCC1.COc1nc(Cl)nc(OC)n1.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.

What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine?

The InChIKey is HTTGMPNUPPYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3.C12H7ClF2N2O2.C7H10N2O2.C5H6ClN3O2.C5H11NO.CH2Cl2/c1-3-26-14(6-10(2)25-26)18(27)24-17-5-4-11(9-23-17)12-7-15-16(8-13(12)20)29-19(21,22)28-15;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-9-6(7(10)11)4-5(2)8-9;1-10-4-7-3(6)8-5(9-4)11-2;1-6-2-4-7-5-3-6;2-1-3/h4-9H,3H2,1-2H3,(H,23,24,27);1-5H,(H2,16,17);4H,3H2,1-2H3,(H,10,11);1-2H3;2-5H2,1H3;1H2.

What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine?

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine has a molecular weight of 1221.28 g/mol, XLogP of 10.63, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-methylmorpholine is sourced from PubChem (CID 158585313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).