[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone

C16H17F3N4O2S — CID 1165287

IUPAC[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCSCC1
InChIInChI=1S/C16H17F3N4O2S/c17-16(18,19)13-8-10(12-2-1-5-25-12)20-14-9-11(21-23(13)14)15(24)22-3-6-26-7-4-22/h1-2,5,9-10,13,20H,3-4,6-8H2/t10-,13+/m0/s1
InChIKeyYBRJWQYMMSUMLW-GXFFZTMASA-N
MW386.40 g/mol
LogP3.33
Rot. Bonds2

About [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone

[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 1165287) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID1165287
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCSCC1
InChIInChI=1S/C16H17F3N4O2S/c17-16(18,19)13-8-10(12-2-1-5-25-12)20-14-9-11(21-23(13)14)15(24)22-3-6-26-7-4-22/h1-2,5,9-10,13,20H,3-4,6-8H2/t10-,13+/m0/s1
InChIKeyYBRJWQYMMSUMLW-GXFFZTMASA-N
XLogP3.33
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1165105
[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 3148188
[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136767730
(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 1165239
[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2944796
2,3-dihydroindol-1-yl-[(5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136762129
[(2R,5S)-2,5-dimethylpiperidin-1-yl]-[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135768331
[(2S)-2-ethylpiperidin-1-yl]-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135677951
furan-2-yl-[4-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 135652585
(5R,7R)-5-(furan-2-yl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 822214
(5S,7S)-5-(furan-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165375
(5R,7R)-N-(1-adamantyl)-5-(furan-2-yl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136736956

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone (CID 1165287) is [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone is O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCSCC1.
What is the InChIKey of [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is YBRJWQYMMSUMLW-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c17-16(18,19)13-8-10(12-2-1-5-25-12)20-14-9-11(21-23(13)14)15(24)22-3-6-26-7-4-22/h1-2,5,9-10,13,20H,3-4,6-8H2/t10-,13+/m0/s1.
What are the key properties of [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone?
[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 386.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 1165287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).