(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid

C27H30F3N7O5S — CID 138719370

IUPAC(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(C)cccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O3S.C2HF3O2/c1-15-10-20(14-26-11-15)24-29-30-25(32(24)21-17(3)8-7-9-18(21)4)31-36(33,34)19(5)22(35-6)23-27-12-16(2)13-28-23;3-2(4,5)1(6)7/h7-14,19,22H,1-6H3,(H,30,31);(H,6,7)/t19-,22-;/m0./s1
InChIKeyJTEHLDFLHNIOFX-CQERKEQDSA-N
MW621.64 g/mol
LogP4.50
Rot. Bonds8

About (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid

(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 138719370) has the molecular formula C27H30F3N7O5S and a molecular weight of 621.64 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID138719370
Molecular FormulaC27H30F3N7O5S
Molecular Weight621.64 g/mol
Exact Mass621.20
IUPAC Name(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(C)cccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O3S.C2HF3O2/c1-15-10-20(14-26-11-15)24-29-30-25(32(24)21-17(3)8-7-9-18(21)4)31-36(33,34)19(5)22(35-6)23-27-12-16(2)13-28-23;3-2(4,5)1(6)7/h7-14,19,22H,1-6H3,(H,30,31);(H,6,7)/t19-,22-;/m0./s1
InChIKeyJTEHLDFLHNIOFX-CQERKEQDSA-N
XLogP4.50
TPSA162.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702609
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701315
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949
(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702289
N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771320

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 138719370) is (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid is CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(C)cccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTEHLDFLHNIOFX-CQERKEQDSA-N. The full InChI is InChI=1S/C25H29N7O3S.C2HF3O2/c1-15-10-20(14-26-11-15)24-29-30-25(32(24)21-17(3)8-7-9-18(21)4)31-36(33,34)19(5)22(35-6)23-27-12-16(2)13-28-23;3-2(4,5)1(6)7/h7-14,19,22H,1-6H3,(H,30,31);(H,6,7)/t19-,22-;/m0./s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid?
(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138719370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).