6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride

C36H25Cl3F4N6O6 — CID 159301607

IUPAC6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride
SMILESCc1cc(N)nc(Cl)c1C#N.Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(Cl)c1C#N.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H12ClF2N3O3.C11H7ClF2O3.C7H6ClN3/c1-9-6-14(23-15(19)11(9)8-22)24-16(25)17(4-5-17)10-2-3-12-13(7-10)27-18(20,21)26-12;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;1-4-2-6(10)11-7(8)5(4)3-9/h2-3,6-7H,4-5H2,1H3,(H,23,24,25);1-2,5H,3-4H2;2H,1H3,(H2,10,11)
InChIKeyLBKFIGQTJCGCND-UHFFFAOYSA-N
MW819.98 g/mol
LogP8.21
Rot. Bonds5

About 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride

6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride (PubChem CID 159301607) has the molecular formula C36H25Cl3F4N6O6 and a molecular weight of 819.98 g/mol. Its IUPAC name is 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride
PubChem CID159301607
Molecular FormulaC36H25Cl3F4N6O6
Molecular Weight819.98 g/mol
Exact Mass818.08
IUPAC Name6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride
SMILESCc1cc(N)nc(Cl)c1C#N.Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(Cl)c1C#N.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H12ClF2N3O3.C11H7ClF2O3.C7H6ClN3/c1-9-6-14(23-15(19)11(9)8-22)24-16(25)17(4-5-17)10-2-3-12-13(7-10)27-18(20,21)26-12;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;1-4-2-6(10)11-7(8)5(4)3-9/h2-3,6-7H,4-5H2,1H3,(H,23,24,25);1-2,5H,3-4H2;2H,1H3,(H2,10,11)
InChIKeyLBKFIGQTJCGCND-UHFFFAOYSA-N
XLogP8.21
TPSA182.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.98
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?
The IUPAC name of 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride (CID 159301607) is 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride.
What is the SMILES notation for 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?
The canonical SMILES for 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride is Cc1cc(N)nc(Cl)c1C#N.Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc(Cl)c1C#N.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?
The InChIKey is LBKFIGQTJCGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3.C11H7ClF2O3.C7H6ClN3/c1-9-6-14(23-15(19)11(9)8-22)24-16(25)17(4-5-17)10-2-3-12-13(7-10)27-18(20,21)26-12;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;1-4-2-6(10)11-7(8)5(4)3-9/h2-3,6-7H,4-5H2,1H3,(H,23,24,25);1-2,5H,3-4H2;2H,1H3,(H2,10,11).
What are the key properties of 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?
6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride has a molecular weight of 819.98 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-4-methylpyridine-3-carbonitrile;N-(6-chloro-5-cyano-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride is sourced from PubChem (CID 159301607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).