N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide

C21H21F3N6O5S2 — CID 135283267

IUPACN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(N(C(=O)C2CC2)S(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H21F3N6O5S2/c1-4-37(34,35)16-10-14(30(36(3,32)33)20(31)12-5-6-12)11-26-17(16)19-28-27-18(29(19)2)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyDKPZLIOUCIRGMV-UHFFFAOYSA-N
MW558.56 g/mol
LogP2.45
Rot. Bonds7

About N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide

N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide (PubChem CID 135283267) has the molecular formula C21H21F3N6O5S2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide
PubChem CID135283267
Molecular FormulaC21H21F3N6O5S2
Molecular Weight558.56 g/mol
Exact Mass558.10
IUPAC NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(N(C(=O)C2CC2)S(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H21F3N6O5S2/c1-4-37(34,35)16-10-14(30(36(3,32)33)20(31)12-5-6-12)11-26-17(16)19-28-27-18(29(19)2)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyDKPZLIOUCIRGMV-UHFFFAOYSA-N
XLogP2.45
TPSA145.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide (CID 135283267) is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide is CCS(=O)(=O)c1cc(N(C(=O)C2CC2)S(C)(=O)=O)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide?
The InChIKey is DKPZLIOUCIRGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O5S2/c1-4-37(34,35)16-10-14(30(36(3,32)33)20(31)12-5-6-12)11-26-17(16)19-28-27-18(29(19)2)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3.
What are the key properties of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide?
N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide has a molecular weight of 558.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylsulfonylcyclopropanecarboxamide is sourced from PubChem (CID 135283267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).