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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine

C45H39Cl5F8N12O10 — CID 158591289

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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine (PubChem CID 158591289) has the molecular formula C45H39Cl5F8N12O10 and a molecular weight of 1237.13 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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine
• PubChem CID: 158591289
• Molecular Formula: C45H39Cl5F8N12O10
• Molecular Weight: 1237.13 g/mol
• Exact Mass: 1234.12
• 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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine
• SMILES: CN1CCOCC1.COc1nc(Cl)nc(OC)n1.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F.O=C(O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H9ClF4N4O3.C12H7ClF2N2O2.C5H6ClN3O2.C5H4F2N2O2.C5H11NO.CH2Cl2/c18-10-6-13-12(28-17(21,22)29-13)5-9(10)8-1-2-14(23-7-8)25-15(27)11-3-4-24-26(11)16(19)20;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-10-4-7-3(6)8-5(9-4)11-2;6-5(7)9-3(4(10)11)1-2-8-9;1-6-2-4-7-5-3-6;2-1-3/h1-7,16H,(H,23,25,27);1-5H,(H2,16,17);1-2H3;1-2,5H,(H,10,11);2-5H2,1H3;1H2
• InChIKey: HULZGSSGQSTESQ-UHFFFAOYSA-N
• XLogP: 10.76
• 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	1237.13
LogP ≤ 5	10.76
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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine (CID 158591289) 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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine is CN1CCOCC1.COc1nc(Cl)nc(OC)n1.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F.O=C(O)c1ccnn1C(F)F.

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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine?

The InChIKey is HULZGSSGQSTESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N4O3.C12H7ClF2N2O2.C5H6ClN3O2.C5H4F2N2O2.C5H11NO.CH2Cl2/c18-10-6-13-12(28-17(21,22)29-13)5-9(10)8-1-2-14(23-7-8)25-15(27)11-3-4-24-26(11)16(19)20;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-10-4-7-3(6)8-5(9-4)11-2;6-5(7)9-3(4(10)11)1-2-8-9;1-6-2-4-7-5-3-6;2-1-3/h1-7,16H,(H,23,25,27);1-5H,(H2,16,17);1-2H3;1-2,5H,(H,10,11);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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine has a molecular weight of 1237.13 g/mol, XLogP of 10.76, 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-(difluoromethyl)pyrazole-3-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;2-(difluoromethyl)pyrazole-3-carboxylic acid;4-methylmorpholine is sourced from PubChem (CID 158591289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).