1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

C20H22F2N6OS — CID 158381557

IUPAC1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2CCC3(CC3)C(c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C20H22F2N6OS/c1-12(29)6-17-23-8-13(30-17)9-27-5-4-20(2-3-20)14(10-27)16-7-15(18(21)22)26-19-24-11-25-28(16)19/h7-8,11,14,18H,2-6,9-10H2,1H3
InChIKeyGVVUDRGYIPQACN-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.42
Rot. Bonds6

About 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 158381557) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID158381557
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2CCC3(CC3)C(c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C20H22F2N6OS/c1-12(29)6-17-23-8-13(30-17)9-27-5-4-20(2-3-20)14(10-27)16-7-15(18(21)22)26-19-24-11-25-28(16)19/h7-8,11,14,18H,2-6,9-10H2,1H3
InChIKeyGVVUDRGYIPQACN-UHFFFAOYSA-N
XLogP3.42
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one with MolForge

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Related Compounds

US11186582, Example 193
CID 118471406
US11186582, Example 202
CID 118472381
US11186582, Example 201
CID 126615658
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 194
CID 118472481
US11186582, Example 473
CID 118472511
US11186582, Example 198
CID 118479686
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-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 139482726

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (CID 158381557) is 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1ncc(CN2CCC3(CC3)C(c3cc(C(F)F)nc4ncnn34)C2)s1.
What is the InChIKey of 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is GVVUDRGYIPQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-12(29)6-17-23-8-13(30-17)9-27-5-4-20(2-3-20)14(10-27)16-7-15(18(21)22)26-19-24-11-25-28(16)19/h7-8,11,14,18H,2-6,9-10H2,1H3.
What are the key properties of 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 432.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[8-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 158381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).