[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H35FN4O12S — CID 90333927

IUPAC[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C26H27FN4O5S.C6H8O7/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,8-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMNWGBSKWWUTNCR-UHFFFAOYSA-N
MW718.71 g/mol
LogP1.02
Rot. Bonds9

About [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 90333927) has the molecular formula C32H35FN4O12S and a molecular weight of 718.71 g/mol. Its IUPAC name is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID90333927
Molecular FormulaC32H35FN4O12S
Molecular Weight718.71 g/mol
Exact Mass718.20
IUPAC Name[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C26H27FN4O5S.C6H8O7/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,8-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMNWGBSKWWUTNCR-UHFFFAOYSA-N
XLogP1.02
TPSA226.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 90333927) is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1.
What is the InChIKey of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MNWGBSKWWUTNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S.C6H8O7/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,8-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 718.71 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 90333927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).