[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C25H32FN5O4S — CID 66580840

IUPAC[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCN(CCN3CC[C@@H](F)C3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H32FN5O4S/c26-18-5-7-28(15-18)9-10-29-8-6-19(16-29)31-24-20-3-1-2-4-22(20)36(33,34)17-21(24)23(27-31)25(32)30-11-13-35-14-12-30/h1-4,18-19H,5-17H2/t18-,19?/m1/s1
InChIKeyMDBPGMMGPFYUIX-MRTLOADZSA-N
MW517.63 g/mol
LogP1.60
Rot. Bonds5

About [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580840) has the molecular formula C25H32FN5O4S and a molecular weight of 517.63 g/mol. Its IUPAC name is [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580840
Molecular FormulaC25H32FN5O4S
Molecular Weight517.63 g/mol
Exact Mass517.22
IUPAC Name[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCN(CCN3CC[C@@H](F)C3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H32FN5O4S/c26-18-5-7-28(15-18)9-10-29-8-6-19(16-29)31-24-20-3-1-2-4-22(20)36(33,34)17-21(24)23(27-31)25(32)30-11-13-35-14-12-30/h1-4,18-19H,5-17H2/t18-,19?/m1/s1
InChIKeyMDBPGMMGPFYUIX-MRTLOADZSA-N
XLogP1.60
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[1-[1-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147831
morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 66580749
[1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 154476023
[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580707
[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580311
[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207
[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580986
[6-chloro-1-[(3S)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580679
[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66578759
[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52914958

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580840) is [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCN(CCN3CC[C@@H](F)C3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is MDBPGMMGPFYUIX-MRTLOADZSA-N. The full InChI is InChI=1S/C25H32FN5O4S/c26-18-5-7-28(15-18)9-10-29-8-6-19(16-29)31-24-20-3-1-2-4-22(20)36(33,34)17-21(24)23(27-31)25(32)30-11-13-35-14-12-30/h1-4,18-19H,5-17H2/t18-,19?/m1/s1.
What are the key properties of [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 517.63 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).