[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C26H28FN5O4S — CID 66580595

IUPAC[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc(CN3CCC(F)CC3)nc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28FN5O4S/c27-18-7-9-30(10-8-18)16-19-5-6-20(15-28-19)32-25-21-3-1-2-4-23(21)37(34,35)17-22(25)24(29-32)26(33)31-11-13-36-14-12-31/h1-6,15,18H,7-14,16-17H2
InChIKeyAVSOHEVDUAQIKU-UHFFFAOYSA-N
MW525.61 g/mol
LogP2.63
Rot. Bonds4

About [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580595) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580595
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc(CN3CCC(F)CC3)nc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28FN5O4S/c27-18-7-9-30(10-8-18)16-19-5-6-20(15-28-19)32-25-21-3-1-2-4-23(21)37(34,35)17-22(25)24(29-32)26(33)31-11-13-36-14-12-31/h1-6,15,18H,7-14,16-17H2
InChIKeyAVSOHEVDUAQIKU-UHFFFAOYSA-N
XLogP2.63
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-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 [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580595) is [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2ccc(CN3CCC(F)CC3)nc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is AVSOHEVDUAQIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c27-18-7-9-30(10-8-18)16-19-5-6-20(15-28-19)32-25-21-3-1-2-4-23(21)37(34,35)17-22(25)24(29-32)26(33)31-11-13-36-14-12-31/h1-6,15,18H,7-14,16-17H2.
What are the key properties of [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 525.61 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).