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

C22H20F3N5O3S — CID 139555855

IUPAC(6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)N1Cc2c(N3CCCS3(=O)=O)cnn2C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20F3N5O3S/c23-16-9-15(10-17(24)21(16)25)27-22(31)28-12-20-18(30-7-4-8-34(30,32)33)11-26-29(20)13-19(28)14-5-2-1-3-6-14/h1-3,5-6,9-11,19H,4,7-8,12-13H2,(H,27,31)/t19-/m1/s1
InChIKeyIPRIAWVZLDNSEO-LJQANCHMSA-N
MW491.50 g/mol
LogP3.63
Rot. Bonds3

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

(6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 139555855) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID139555855
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name(6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)N1Cc2c(N3CCCS3(=O)=O)cnn2C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20F3N5O3S/c23-16-9-15(10-17(24)21(16)25)27-22(31)28-12-20-18(30-7-4-8-34(30,32)33)11-26-29(20)13-19(28)14-5-2-1-3-6-14/h1-3,5-6,9-11,19H,4,7-8,12-13H2,(H,27,31)/t19-/m1/s1
InChIKeyIPRIAWVZLDNSEO-LJQANCHMSA-N
XLogP3.63
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 139555855) is (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)N1Cc2c(N3CCCS3(=O)=O)cnn2C[C@@H]1c1ccccc1.
What is the InChIKey of (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is IPRIAWVZLDNSEO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-16-9-15(10-17(24)21(16)25)27-22(31)28-12-20-18(30-7-4-8-34(30,32)33)11-26-29(20)13-19(28)14-5-2-1-3-6-14/h1-3,5-6,9-11,19H,4,7-8,12-13H2,(H,27,31)/t19-/m1/s1.
What are the key properties of (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-phenyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 139555855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).