[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate

C26H22BrF3N6O5S — CID 122420080

IUPAC[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate
SMILESC[C@H]1Cn2ncc(N3CC(C#N)(COS(=O)(=O)c4ccc(Br)cc4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H22BrF3N6O5S/c1-15-10-36-22(11-34(15)25(38)33-17-6-19(28)24(30)20(29)7-17)21(9-32-36)35-13-26(12-31,8-23(35)37)14-41-42(39,40)18-4-2-16(27)3-5-18/h2-7,9,15H,8,10-11,13-14H2,1H3,(H,33,38)/t15-,26?/m0/s1
InChIKeyKOOZSDJJQMPHNM-DKJAIQOISA-N
MW667.46 g/mol
LogP4.15
Rot. Bonds6

About [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate

[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate (PubChem CID 122420080) has the molecular formula C26H22BrF3N6O5S and a molecular weight of 667.46 g/mol. Its IUPAC name is [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate
PubChem CID122420080
Molecular FormulaC26H22BrF3N6O5S
Molecular Weight667.46 g/mol
Exact Mass666.05
IUPAC Name[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate
SMILESC[C@H]1Cn2ncc(N3CC(C#N)(COS(=O)(=O)c4ccc(Br)cc4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H22BrF3N6O5S/c1-15-10-36-22(11-34(15)25(38)33-17-6-19(28)24(30)20(29)7-17)21(9-32-36)35-13-26(12-31,8-23(35)37)14-41-42(39,40)18-4-2-16(27)3-5-18/h2-7,9,15H,8,10-11,13-14H2,1H3,(H,33,38)/t15-,26?/m0/s1
InChIKeyKOOZSDJJQMPHNM-DKJAIQOISA-N
XLogP4.15
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate?
The IUPAC name of [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate (CID 122420080) is [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate.
What is the SMILES notation for [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate?
The canonical SMILES for [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate is C[C@H]1Cn2ncc(N3CC(C#N)(COS(=O)(=O)c4ccc(Br)cc4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate?
The InChIKey is KOOZSDJJQMPHNM-DKJAIQOISA-N. The full InChI is InChI=1S/C26H22BrF3N6O5S/c1-15-10-36-22(11-34(15)25(38)33-17-6-19(28)24(30)20(29)7-17)21(9-32-36)35-13-26(12-31,8-23(35)37)14-41-42(39,40)18-4-2-16(27)3-5-18/h2-7,9,15H,8,10-11,13-14H2,1H3,(H,33,38)/t15-,26?/m0/s1.
What are the key properties of [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate?
[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate has a molecular weight of 667.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate is sourced from PubChem (CID 122420080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).