(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C18H20F3N5O4S — CID 134182632

IUPAC(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC1C(O)CS(=O)(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C18H20F3N5O4S/c1-9-6-25-15(14(5-22-25)26-10(2)16(27)8-31(26,29)30)7-24(9)18(28)23-11-3-12(19)17(21)13(20)4-11/h3-5,9-10,16,27H,6-8H2,1-2H3,(H,23,28)/t9-,10?,16?/m0/s1
InChIKeyMUGFMZWTDLJXQX-CYWKSYIRSA-N
MW459.45 g/mol
LogP1.64
Rot. Bonds2

About (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 134182632) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID134182632
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC1C(O)CS(=O)(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C18H20F3N5O4S/c1-9-6-25-15(14(5-22-25)26-10(2)16(27)8-31(26,29)30)7-24(9)18(28)23-11-3-12(19)17(21)13(20)4-11/h3-5,9-10,16,27H,6-8H2,1-2H3,(H,23,28)/t9-,10?,16?/m0/s1
InChIKeyMUGFMZWTDLJXQX-CYWKSYIRSA-N
XLogP1.64
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 134182632) is (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is CC1C(O)CS(=O)(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2.
What is the InChIKey of (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is MUGFMZWTDLJXQX-CYWKSYIRSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-9-6-25-15(14(5-22-25)26-10(2)16(27)8-31(26,29)30)7-24(9)18(28)23-11-3-12(19)17(21)13(20)4-11/h3-5,9-10,16,27H,6-8H2,1-2H3,(H,23,28)/t9-,10?,16?/m0/s1.
What are the key properties of (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 134182632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).