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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride

C37H27Cl5F4N6O8 — CID 157420399

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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride
SMILESCc1onc(C(=O)Cl)c1C.Cc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O4.C12H7ClF2N2O2.C6H6ClNO2.CH2Cl2/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-4(2)10-8-5(3)6(7)9;2-1-3/h3-7H,1-2H3,(H,22,23,25);1-5H,(H2,16,17);1-2H3;1H2
InChIKeyBPIJSCIPPXMIMR-UHFFFAOYSA-N
MW936.91 g/mol
LogP10.98
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride

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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride (PubChem CID 157420399) has the molecular formula C37H27Cl5F4N6O8 and a molecular weight of 936.91 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride.

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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride
PubChem CID157420399
Molecular FormulaC37H27Cl5F4N6O8
Molecular Weight936.91 g/mol
Exact Mass934.03
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride
SMILESCc1onc(C(=O)Cl)c1C.Cc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O4.C12H7ClF2N2O2.C6H6ClNO2.CH2Cl2/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-4(2)10-8-5(3)6(7)9;2-1-3/h3-7H,1-2H3,(H,22,23,25);1-5H,(H2,16,17);1-2H3;1H2
InChIKeyBPIJSCIPPXMIMR-UHFFFAOYSA-N
XLogP10.98
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.91
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride with MolForge

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Related Compounds

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 71526419
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 71526506
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 89515317
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-4-methyl-1,2-oxazole-5-carboxamide
CID 89515333
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 89518806
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
CID 89518810
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 89518811
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-1,2-oxazole-5-carboxamide
CID 90394516
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3,5-diethyl-1,2-oxazole-4-carboxamide
CID 90396553
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 90396555
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 90396558
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride;ethane
CID 145565719

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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride?
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride (CID 157420399) 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride.
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride?
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride is Cc1onc(C(=O)Cl)c1C.Cc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride?
The InChIKey is BPIJSCIPPXMIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O4.C12H7ClF2N2O2.C6H6ClNO2.CH2Cl2/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-4(2)10-8-5(3)6(7)9;2-1-3/h3-7H,1-2H3,(H,22,23,25);1-5H,(H2,16,17);1-2H3;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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride?
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride has a molecular weight of 936.91 g/mol, XLogP of 10.98, 5 rotatable bonds, 2 hydrogen bond donors, and 13 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide;dichloromethane;4,5-dimethyl-1,2-oxazole-3-carbonyl chloride is sourced from PubChem (CID 157420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).