2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine

C26H33FN6O6S — CID 162024960

IUPAC2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCCO[C@@H]1C[C@H](S(=O)(=O)Cc2nnc([C@@H]3CCCO3)n2-c2c(OC)cccc2OC)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C26H33FN6O6S/c1-4-38-18-11-19(15-32(14-18)26-28-12-17(27)13-29-26)40(34,35)16-23-30-31-25(22-9-6-10-39-22)33(23)24-20(36-2)7-5-8-21(24)37-3/h5,7-8,12-13,18-19,22H,4,6,9-11,14-16H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyYVGBORWBXQYRHI-DXIQSLLYSA-N
MW576.65 g/mol
LogP2.66
Rot. Bonds10

About 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine

2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine (PubChem CID 162024960) has the molecular formula C26H33FN6O6S and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
PubChem CID162024960
Molecular FormulaC26H33FN6O6S
Molecular Weight576.65 g/mol
Exact Mass576.22
IUPAC Name2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCCO[C@@H]1C[C@H](S(=O)(=O)Cc2nnc([C@@H]3CCCO3)n2-c2c(OC)cccc2OC)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C26H33FN6O6S/c1-4-38-18-11-19(15-32(14-18)26-28-12-17(27)13-29-26)40(34,35)16-23-30-31-25(22-9-6-10-39-22)33(23)24-20(36-2)7-5-8-21(24)37-3/h5,7-8,12-13,18-19,22H,4,6,9-11,14-16H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyYVGBORWBXQYRHI-DXIQSLLYSA-N
XLogP2.66
TPSA130.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine with MolForge

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Related Compounds

(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 147861299
5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 148811117
N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 140875634
(3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 161388238
N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 140875632
(3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 159062719
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 159056263
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine;2-[(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 158964497
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 159376099
azetidin-1-yl-[(3S,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone;azetidin-1-yl-[(3R,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanone
CID 158582445

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine (CID 162024960) is 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine is CCO[C@@H]1C[C@H](S(=O)(=O)Cc2nnc([C@@H]3CCCO3)n2-c2c(OC)cccc2OC)CN(c2ncc(F)cn2)C1.
What is the InChIKey of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is YVGBORWBXQYRHI-DXIQSLLYSA-N. The full InChI is InChI=1S/C26H33FN6O6S/c1-4-38-18-11-19(15-32(14-18)26-28-12-17(27)13-29-26)40(34,35)16-23-30-31-25(22-9-6-10-39-22)33(23)24-20(36-2)7-5-8-21(24)37-3/h5,7-8,12-13,18-19,22H,4,6,9-11,14-16H2,1-3H3/t18-,19+,22+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine?
2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 576.65 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 162024960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).