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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane

C40H25Cl5F8N4O6 — CID 158861745

IUPAC5-(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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane
SMILESC.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H9ClF4N2O3.C12H7ClF2N2O2.C7H3ClF2O.CH2Cl2.CH4/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;8-7(11)6-4(9)2-1-3-5(6)10;2-1-3;/h1-8H,(H,25,26,27);1-5H,(H2,16,17);1-3H;1H2;1H4
InChIKeyJASZDDXXNRUMLK-UHFFFAOYSA-N
MW986.91 g/mol
LogP12.96
Rot. Bonds5

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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane

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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane (PubChem CID 158861745) has the molecular formula C40H25Cl5F8N4O6 and a molecular weight of 986.91 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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane.

Molecular Properties

Compound Name5-(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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane
PubChem CID158861745
Molecular FormulaC40H25Cl5F8N4O6
Molecular Weight986.91 g/mol
Exact Mass984.01
IUPAC Name5-(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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane
SMILESC.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H9ClF4N2O3.C12H7ClF2N2O2.C7H3ClF2O.CH2Cl2.CH4/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;8-7(11)6-4(9)2-1-3-5(6)10;2-1-3;/h1-8H,(H,25,26,27);1-5H,(H2,16,17);1-3H;1H2;1H4
InChIKeyJASZDDXXNRUMLK-UHFFFAOYSA-N
XLogP12.96
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.91
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane with MolForge

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Related Compounds

Zegocractin
CID 122507647
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-4-fluorobenzamide
CID 54576237
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-fluorobenzamide
CID 54576239
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-5-fluoro-2-methoxybenzamide
CID 54576241
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]pyridine-3-carboxamide
CID 54576451
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-methoxybenzamide
CID 54576453
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2,6-dimethylbenzamide
CID 54576456
N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyrazin-2-yl)-2,6-difluorobenzamide
CID 54577314
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
CID 54577315
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 54577316
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-5-methylpyridine-3-carboxamide
CID 54577525
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-6-methylpyridine-3-carboxamide
CID 54577526

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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane?
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane (CID 158861745) 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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane.
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane?
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane is C.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F.
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane?
The InChIKey is JASZDDXXNRUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF4N2O3.C12H7ClF2N2O2.C7H3ClF2O.CH2Cl2.CH4/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;8-7(11)6-4(9)2-1-3-5(6)10;2-1-3;/h1-8H,(H,25,26,27);1-5H,(H2,16,17);1-3H;1H2;1H4.
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane?
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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane has a molecular weight of 986.91 g/mol, XLogP of 12.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2,6-difluorobenzamide;dichloromethane;2,6-difluorobenzoyl chloride;methane is sourced from PubChem (CID 158861745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).