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

C22H20F6N6O3S — CID 135283280

IUPACN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide
SMILESCCS(=O)(=O)c1ccc(N(CC(F)(F)F)C(=O)C2CC2)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C22H20F6N6O3S/c1-3-38(36,37)15-6-7-16(34(11-21(23,24)25)20(35)12-4-5-12)30-17(15)19-32-31-18(33(19)2)14-10-13(8-9-29-14)22(26,27)28/h6-10,12H,3-5,11H2,1-2H3
InChIKeyXIQRKWKCZBBYGM-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.06
Rot. Bonds7

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

N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide (PubChem CID 135283280) has the molecular formula C22H20F6N6O3S and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide
PubChem CID135283280
Molecular FormulaC22H20F6N6O3S
Molecular Weight562.50 g/mol
Exact Mass562.12
IUPAC NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide
SMILESCCS(=O)(=O)c1ccc(N(CC(F)(F)F)C(=O)C2CC2)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C22H20F6N6O3S/c1-3-38(36,37)15-6-7-16(34(11-21(23,24)25)20(35)12-4-5-12)30-17(15)19-32-31-18(33(19)2)14-10-13(8-9-29-14)22(26,27)28/h6-10,12H,3-5,11H2,1-2H3
InChIKeyXIQRKWKCZBBYGM-UHFFFAOYSA-N
XLogP4.06
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide with MolForge

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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]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide (CID 135283280) is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide is CCS(=O)(=O)c1ccc(N(CC(F)(F)F)C(=O)C2CC2)nc1-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]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide?
The InChIKey is XIQRKWKCZBBYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O3S/c1-3-38(36,37)15-6-7-16(34(11-21(23,24)25)20(35)12-4-5-12)30-17(15)19-32-31-18(33(19)2)14-10-13(8-9-29-14)22(26,27)28/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide?
N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide has a molecular weight of 562.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide is sourced from PubChem (CID 135283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).