(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H21F3N4O4S — CID 155860395

IUPAC(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCC2)N1CC2(CC(Oc3ccccn3)CS2)C1
InChIInChI=1S/C18H20N4O2S.C2HF3O2/c23-17(16-13-4-3-5-14(13)20-21-16)22-10-18(11-22)8-12(9-25-18)24-15-6-1-2-7-19-15;3-2(4,5)1(6)7/h1-2,6-7,12H,3-5,8-11H2,(H,20,21);(H,6,7)
InChIKeyHGODAZZDCKDQOE-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.71
Rot. Bonds3

About (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860395) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155860395
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCC2)N1CC2(CC(Oc3ccccn3)CS2)C1
InChIInChI=1S/C18H20N4O2S.C2HF3O2/c23-17(16-13-4-3-5-14(13)20-21-16)22-10-18(11-22)8-12(9-25-18)24-15-6-1-2-7-19-15;3-2(4,5)1(6)7/h1-2,6-7,12H,3-5,8-11H2,(H,20,21);(H,6,7)
InChIKeyHGODAZZDCKDQOE-UHFFFAOYSA-N
XLogP2.71
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 131692142
(3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155863891
[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860538
2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155859941
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848264
furan-3-yl-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131656106
[(7S)-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791057
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
CID 131652969
(3-methylfuran-2-yl)-[(7S)-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893626
2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one
CID 131692273
2-cyclopropyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131692274
(4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155859569

Frequently Asked Questions

What is the IUPAC name of (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155860395) is (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCC2)N1CC2(CC(Oc3ccccn3)CS2)C1.
What is the InChIKey of (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HGODAZZDCKDQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S.C2HF3O2/c23-17(16-13-4-3-5-14(13)20-21-16)22-10-18(11-22)8-12(9-25-18)24-15-6-1-2-7-19-15;3-2(4,5)1(6)7/h1-2,6-7,12H,3-5,8-11H2,(H,20,21);(H,6,7).
What are the key properties of (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).