2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid

C26H25F5N6O5S — CID 158879300

IUPAC2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cc(C)ccn2)n1-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F2N6O3S.C2HF3O2/c1-14-8-9-27-19(10-14)24-31-30-20(32(24)21-17(25)6-5-7-18(21)26)13-36(33,34)16(3)22(35-4)23-28-11-15(2)12-29-23;3-2(4,5)1(6)7/h5-12,16,22H,13H2,1-4H3;(H,6,7)/t16-,22-;/m0./s1
InChIKeyTUQXGCRETUQEEF-VPRHZQQDSA-N
MW628.58 g/mol
LogP4.34
Rot. Bonds8

About 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid

2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 158879300) has the molecular formula C26H25F5N6O5S and a molecular weight of 628.58 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID158879300
Molecular FormulaC26H25F5N6O5S
Molecular Weight628.58 g/mol
Exact Mass628.15
IUPAC Name2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cc(C)ccn2)n1-c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F2N6O3S.C2HF3O2/c1-14-8-9-27-19(10-14)24-31-30-20(32(24)21-17(25)6-5-7-18(21)26)13-36(33,34)16(3)22(35-4)23-28-11-15(2)12-29-23;3-2(4,5)1(6)7/h5-12,16,22H,13H2,1-4H3;(H,6,7)/t16-,22-;/m0./s1
InChIKeyTUQXGCRETUQEEF-VPRHZQQDSA-N
XLogP4.34
TPSA150.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
CID 162124450
6-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]quinoxaline
CID 158299649
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 153064701
2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 147427518
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
CID 159461139
2-[(1R,2S)-2-[[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 146818893
4-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 160604740
2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 162032330
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
CID 158558045
4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 147770259

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid (CID 158879300) is 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid is CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cc(C)ccn2)n1-c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is TUQXGCRETUQEEF-VPRHZQQDSA-N. The full InChI is InChI=1S/C24H24F2N6O3S.C2HF3O2/c1-14-8-9-27-19(10-14)24-31-30-20(32(24)21-17(25)6-5-7-18(21)26)13-36(33,34)16(3)22(35-4)23-28-11-15(2)12-29-23;3-2(4,5)1(6)7/h5-12,16,22H,13H2,1-4H3;(H,6,7)/t16-,22-;/m0./s1.
What are the key properties of 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 628.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158879300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).