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

C25H25F3N6O4S — CID 147427518

IUPAC2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H25F3N6O4S/c1-15-12-29-23(30-13-15)22(38-4)16(2)39(35,36)14-20-32-33-24(18-9-7-11-21(31-18)37-3)34(20)19-10-6-5-8-17(19)25(26,27)28/h5-13,16,22H,14H2,1-4H3/t16-,22-/m0/s1
InChIKeyDTRPOXUVFDQTTK-AOMKIAJQSA-N
MW562.57 g/mol
LogP4.15
Rot. Bonds9

About 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

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 (PubChem CID 147427518) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
PubChem CID147427518
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H25F3N6O4S/c1-15-12-29-23(30-13-15)22(38-4)16(2)39(35,36)14-20-32-33-24(18-9-7-11-21(31-18)37-3)34(20)19-10-6-5-8-17(19)25(26,27)28/h5-13,16,22H,14H2,1-4H3/t16-,22-/m0/s1
InChIKeyDTRPOXUVFDQTTK-AOMKIAJQSA-N
XLogP4.15
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(1R,2S)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702201
5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 157093718
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
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
5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159525044
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
(1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702419
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
4-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 145191356
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
(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)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is DTRPOXUVFDQTTK-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-15-12-29-23(30-13-15)22(38-4)16(2)39(35,36)14-20-32-33-24(18-9-7-11-21(31-18)37-3)34(20)19-10-6-5-8-17(19)25(26,27)28/h5-13,16,22H,14H2,1-4H3/t16-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147427518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).