[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C25H29FN6O4S — CID 66580506

IUPAC[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCN(CCn3cccn3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C25H29FN6O4S/c26-21-6-1-5-19-23-20(17-37(34,35)24(19)21)22(25(33)30-12-14-36-15-13-30)28-32(23)18-4-2-8-29(16-18)10-11-31-9-3-7-27-31/h1,3,5-7,9,18H,2,4,8,10-17H2
InChIKeyYZAOAYLROJTXKO-UHFFFAOYSA-N
MW528.61 g/mol
LogP1.98
Rot. Bonds5

About [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580506) has the molecular formula C25H29FN6O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580506
Molecular FormulaC25H29FN6O4S
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCN(CCn3cccn3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C25H29FN6O4S/c26-21-6-1-5-19-23-20(17-37(34,35)24(19)21)22(25(33)30-12-14-36-15-13-30)28-32(23)18-4-2-8-29(16-18)10-11-31-9-3-7-27-31/h1,3,5-7,9,18H,2,4,8,10-17H2
InChIKeyYZAOAYLROJTXKO-UHFFFAOYSA-N
XLogP1.98
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580506) is [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCCN(CCn3cccn3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1.
What is the InChIKey of [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is YZAOAYLROJTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S/c26-21-6-1-5-19-23-20(17-37(34,35)24(19)21)22(25(33)30-12-14-36-15-13-30)28-32(23)18-4-2-8-29(16-18)10-11-31-9-3-7-27-31/h1,3,5-7,9,18H,2,4,8,10-17H2.
What are the key properties of [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 528.61 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).