3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

C18H20F3N5O3S — CID 92601303

IUPAC3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)noc2n1
InChIInChI=1S/C18H20F3N5O3S/c1-10-7-13(18(19,20)21)15-16(24-29-17(15)23-10)12-5-4-6-26(9-12)30(27,28)14-8-22-25(3)11(14)2/h7-8,12H,4-6,9H2,1-3H3/t12-/m0/s1
InChIKeyDEUHDPULYJFWPL-LBPRGKRZSA-N
MW443.45 g/mol
LogP3.16
Rot. Bonds3

About 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 92601303) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID92601303
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)noc2n1
InChIInChI=1S/C18H20F3N5O3S/c1-10-7-13(18(19,20)21)15-16(24-29-17(15)23-10)12-5-4-6-26(9-12)30(27,28)14-8-22-25(3)11(14)2/h7-8,12H,4-6,9H2,1-3H3/t12-/m0/s1
InChIKeyDEUHDPULYJFWPL-LBPRGKRZSA-N
XLogP3.16
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601063
6-methyl-3-[(3R)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601282
3-[(3S)-1-cyclohexylsulfonylpiperidin-3-yl]-6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92588676
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92589101
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601201
3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92601102
[3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 110235733
5-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 124951620
3-(5-methylfuran-2-yl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1457470
3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92593920

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 92601303) is 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is Cc1cc(C(F)(F)F)c2c([C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)noc2n1.
What is the InChIKey of 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is DEUHDPULYJFWPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F3N5O3S/c1-10-7-13(18(19,20)21)15-16(24-29-17(15)23-10)12-5-4-6-26(9-12)30(27,28)14-8-22-25(3)11(14)2/h7-8,12H,4-6,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 443.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 92601303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).