methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate

C20H19F3N6O5S — CID 171571978

IUPACmethyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C20H19F3N6O5S/c1-10(17-27-11(2)28-29(17)16-9-24-15(8-25-16)19(31)34-3)26-18(30)12-5-13(20(21,22)23)7-14(6-12)35(4,32)33/h5-10H,1-4H3,(H,26,30)/t10-/m0/s1
InChIKeyKEMMCHOSCKQXOL-JTQLQIEISA-N
MW512.47 g/mol
LogP2.07
Rot. Bonds6

About methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate

methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate (PubChem CID 171571978) has the molecular formula C20H19F3N6O5S and a molecular weight of 512.47 g/mol. Its IUPAC name is methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
PubChem CID171571978
Molecular FormulaC20H19F3N6O5S
Molecular Weight512.47 g/mol
Exact Mass512.11
IUPAC Namemethyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C20H19F3N6O5S/c1-10(17-27-11(2)28-29(17)16-9-24-15(8-25-16)19(31)34-3)26-18(30)12-5-13(20(21,22)23)7-14(6-12)35(4,32)33/h5-10H,1-4H3,(H,26,30)/t10-/m0/s1
InChIKeyKEMMCHOSCKQXOL-JTQLQIEISA-N
XLogP2.07
TPSA146.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 156742124
methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 165177589
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 164936041
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 164936087
3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 156742166
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604272
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 159807655
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate (CID 171571978) is methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate?
The InChIKey is KEMMCHOSCKQXOL-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F3N6O5S/c1-10(17-27-11(2)28-29(17)16-9-24-15(8-25-16)19(31)34-3)26-18(30)12-5-13(20(21,22)23)7-14(6-12)35(4,32)33/h5-10H,1-4H3,(H,26,30)/t10-/m0/s1.
What are the key properties of methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate?
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate has a molecular weight of 512.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 171571978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).