N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C37H28ClF11N8O4S — CID 174230212

IUPACN-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H15ClF8N4O2.C15H13F3N4O2S/c1-35-16(15(21(26,27)28)17(34-35)20(24,25)22(29,30)31)19(37)33-12-7-8-14(23)13(9-12)18(36)32-10-11-5-3-2-4-6-11;1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2/h2-9H,10H2,1H3,(H,32,36)(H,33,37);4-8H,3H2,1-2H3
InChIKeyAFRZWZDGKRDSRL-UHFFFAOYSA-N
MW925.18 g/mol
LogP8.77
Rot. Bonds9

About N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 174230212) has the molecular formula C37H28ClF11N8O4S and a molecular weight of 925.18 g/mol. Its IUPAC name is N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound NameN-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID174230212
Molecular FormulaC37H28ClF11N8O4S
Molecular Weight925.18 g/mol
Exact Mass924.15
IUPAC NameN-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H15ClF8N4O2.C15H13F3N4O2S/c1-35-16(15(21(26,27)28)17(34-35)20(24,25)22(29,30)31)19(37)33-12-7-8-14(23)13(9-12)18(36)32-10-11-5-3-2-4-6-11;1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2/h2-9H,10H2,1H3,(H,32,36)(H,33,37);4-8H,3H2,1-2H3
InChIKeyAFRZWZDGKRDSRL-UHFFFAOYSA-N
XLogP8.77
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.18
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 163723911
5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1-methylbenzimidazole
CID 90275847
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
3-(4-chlorophenyl)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178171012
4-ethylsulfonyl-7-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691043
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129140353
2-(3-ethylsulfinyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71250990
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 174230212) is N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is AFRZWZDGKRDSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF8N4O2.C15H13F3N4O2S/c1-35-16(15(21(26,27)28)17(34-35)20(24,25)22(29,30)31)19(37)33-12-7-8-14(23)13(9-12)18(36)32-10-11-5-3-2-4-6-11;1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2/h2-9H,10H2,1H3,(H,32,36)(H,33,37);4-8H,3H2,1-2H3.
What are the key properties of N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 925.18 g/mol, XLogP of 8.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylcarbamoyl)-4-chlorophenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 174230212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).