2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate

C30H31F5N4O7S — CID 178008816

IUPAC2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate
SMILESC1CCCCC1.COC=O.COc1ccnc(N)c1C(=O)Nc1cc2c(cc1C(=O)Nc1cccc(SC(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C22H15F5N4O5S.C6H12.C2H4O2/c1-34-14-5-6-29-18(28)17(14)20(33)31-13-9-16-15(35-22(26,27)36-16)8-12(13)19(32)30-10-3-2-4-11(7-10)37-21(23,24)25;1-2-4-6-5-3-1;1-4-2-3/h2-9H,1H3,(H2,28,29)(H,30,32)(H,31,33);1-6H2;2H,1H3
InChIKeySMEABSCODFTNAT-UHFFFAOYSA-N
MW686.66 g/mol
LogP7.24
Rot. Bonds7

About 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate

2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate (PubChem CID 178008816) has the molecular formula C30H31F5N4O7S and a molecular weight of 686.66 g/mol. Its IUPAC name is 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate.

Molecular Properties

Compound Name2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate
PubChem CID178008816
Molecular FormulaC30H31F5N4O7S
Molecular Weight686.66 g/mol
Exact Mass686.18
IUPAC Name2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate
SMILESC1CCCCC1.COC=O.COc1ccnc(N)c1C(=O)Nc1cc2c(cc1C(=O)Nc1cccc(SC(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C22H15F5N4O5S.C6H12.C2H4O2/c1-34-14-5-6-29-18(28)17(14)20(33)31-13-9-16-15(35-22(26,27)36-16)8-12(13)19(32)30-10-3-2-4-11(7-10)37-21(23,24)25;1-2-4-6-5-3-1;1-4-2-3/h2-9H,1H3,(H2,28,29)(H,30,32)(H,31,33);1-6H2;2H,1H3
InChIKeySMEABSCODFTNAT-UHFFFAOYSA-N
XLogP7.24
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide
CID 177031583
cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate
CID 178008834
2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
CID 178008813
2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
CID 168943166
4-methoxy-N-[6-methoxy-4-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-3-pyridinyl]-2-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyridine-3-carboxamide
CID 177031504
methyl 2-[3-[[3-[[2,2-difluoro-6-[[1-(trifluoromethyl)-2-oxabicyclo[2.2.2]octan-4-yl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]-1-bicyclo[2.1.1]hexanyl]-1,3-oxazole-4-carboxylate
CID 178008914
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162
N-[4-[(3-tert-butylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxy-2-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyridine-3-carboxamide
CID 177031489
N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide
CID 178008861
2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168541144
3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167110926

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate?
The IUPAC name of 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate (CID 178008816) is 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate.
What is the SMILES notation for 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate?
The canonical SMILES for 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate is C1CCCCC1.COC=O.COc1ccnc(N)c1C(=O)Nc1cc2c(cc1C(=O)Nc1cccc(SC(F)(F)F)c1)OC(F)(F)O2.
What is the InChIKey of 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate?
The InChIKey is SMEABSCODFTNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O5S.C6H12.C2H4O2/c1-34-14-5-6-29-18(28)17(14)20(33)31-13-9-16-15(35-22(26,27)36-16)8-12(13)19(32)30-10-3-2-4-11(7-10)37-21(23,24)25;1-2-4-6-5-3-1;1-4-2-3/h2-9H,1H3,(H2,28,29)(H,30,32)(H,31,33);1-6H2;2H,1H3.
What are the key properties of 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate?
2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate has a molecular weight of 686.66 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate is sourced from PubChem (CID 178008816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).