[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone

C18H20F2N6O2S — CID 139482726

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1nc(C)c(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C18H20F2N6O2S/c1-9-4-5-25(16(27)14-10(2)23-18(28-3)29-14)7-11(9)13-6-12(15(19)20)24-17-21-8-22-26(13)17/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11-/m1/s1
InChIKeyKNNOQHPHDHJOOT-MWLCHTKSSA-N
MW422.46 g/mol
LogP3.10
Rot. Bonds4

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 139482726) has the molecular formula C18H20F2N6O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID139482726
Molecular FormulaC18H20F2N6O2S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1nc(C)c(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C18H20F2N6O2S/c1-9-4-5-25(16(27)14-10(2)23-18(28-3)29-14)7-11(9)13-6-12(15(19)20)24-17-21-8-22-26(13)17/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11-/m1/s1
InChIKeyKNNOQHPHDHJOOT-MWLCHTKSSA-N
XLogP3.10
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[7-(Difluoromethyl)-[1,2,4]triazolo[1,5-A]pyrimidin-5-YL]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
CID 110235258
US11186582, Example 473
CID 118472511
US11186582, Example 206
CID 126615650
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 139482372
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 139482377
(2-bromo-1,3-thiazol-5-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482384
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 139482748
(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482793
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 139482804
N-[5-[[(3R,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415496
N-[5-[[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415558
N-[5-[[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415600

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone (CID 139482726) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone is COc1nc(C)c(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is KNNOQHPHDHJOOT-MWLCHTKSSA-N. The full InChI is InChI=1S/C18H20F2N6O2S/c1-9-4-5-25(16(27)14-10(2)23-18(28-3)29-14)7-11(9)13-6-12(15(19)20)24-17-21-8-22-26(13)17/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 422.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 139482726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).