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

C19H19F3N6O4S — CID 175216544

IUPAC(6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC(=O)N1C=CN(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)S(=O)(=O)C1
InChIInChI=1S/C19H19F3N6O4S/c1-11-8-27-17(9-26(11)19(30)24-13-5-14(20)18(22)15(21)6-13)16(7-23-27)28-4-3-25(12(2)29)10-33(28,31)32/h3-7,11H,8-10H2,1-2H3,(H,24,30)/t11-/m0/s1
InChIKeyXEIOLBCKZJPKHJ-NSHDSACASA-N
MW484.46 g/mol
LogP2.16
Rot. Bonds2

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

(6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 175216544) has the molecular formula C19H19F3N6O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is (6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID175216544
Molecular FormulaC19H19F3N6O4S
Molecular Weight484.46 g/mol
Exact Mass484.11
IUPAC Name(6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC(=O)N1C=CN(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)S(=O)(=O)C1
InChIInChI=1S/C19H19F3N6O4S/c1-11-8-27-17(9-26(11)19(30)24-13-5-14(20)18(22)15(21)6-13)16(7-23-27)28-4-3-25(12(2)29)10-33(28,31)32/h3-7,11H,8-10H2,1-2H3,(H,24,30)/t11-/m0/s1
InChIKeyXEIOLBCKZJPKHJ-NSHDSACASA-N
XLogP2.16
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 175216544) is (6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is CC(=O)N1C=CN(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)S(=O)(=O)C1.
What is the InChIKey of (6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is XEIOLBCKZJPKHJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F3N6O4S/c1-11-8-27-17(9-26(11)19(30)24-13-5-14(20)18(22)15(21)6-13)16(7-23-27)28-4-3-25(12(2)29)10-33(28,31)32/h3-7,11H,8-10H2,1-2H3,(H,24,30)/t11-/m0/s1.
What are the key properties of (6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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 484.46 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-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 175216544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).