tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate

C76H84F6N20O14S — CID 159509377

About tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate

tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 159509377) has the molecular formula C76H84F6N20O14S and a molecular weight of 1647.69 g/mol. Its IUPAC name is tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 159509377
• Molecular Formula: C76H84F6N20O14S
• Molecular Weight: 1647.69 g/mol
• Exact Mass: 1646.61
• IUPAC Name: tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CS(=O)c1ncccn1.C[C@H]1Cn2ncc(N3C[C@@H](O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C22H20F3N7O3.C20H26N6O4.C16H24N4O4.C13H8F3NO2.C5H6N2OS/c1-12-9-32-18(11-30(12)22(34)29-13-5-15(23)20(25)16(24)6-13)17(8-28-32)31-10-14(7-19(31)33)35-21-26-3-2-4-27-21;1-13-10-26-16(12-24(13)19(28)30-20(2,3)4)15(9-23-26)25-11-14(8-17(25)27)29-18-21-6-5-7-22-18;1-10-7-20-13(9-18(10)15(23)24-16(2,3)4)12(6-17-20)19-8-11(21)5-14(19)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-9(8)5-6-3-2-4-7-5/h2-6,8,12,14H,7,9-11H2,1H3,(H,29,34);5-7,9,13-14H,8,10-12H2,1-4H3;6,10-11,21H,5,7-9H2,1-4H3;1-7H,(H,17,18);2-4H,1H3/t12-,14-;13-,14-;10-,11-;;/m000../s1
• InChIKey: MAKDBPLJCUJBPR-MOHNYTQYSA-N
• XLogP: 9.76
• TPSA: 377.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.69
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 159509377) is tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate is CS(=O)c1ncccn1.C[C@H]1Cn2ncc(N3C[C@@H](O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is MAKDBPLJCUJBPR-MOHNYTQYSA-N. The full InChI is InChI=1S/C22H20F3N7O3.C20H26N6O4.C16H24N4O4.C13H8F3NO2.C5H6N2OS/c1-12-9-32-18(11-30(12)22(34)29-13-5-15(23)20(25)16(24)6-13)17(8-28-32)31-10-14(7-19(31)33)35-21-26-3-2-4-27-21;1-13-10-26-16(12-24(13)19(28)30-20(2,3)4)15(9-23-26)25-11-14(8-17(25)27)29-18-21-6-5-7-22-18;1-10-7-20-13(9-18(10)15(23)24-16(2,3)4)12(6-17-20)19-8-11(21)5-14(19)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-9(8)5-6-3-2-4-7-5/h2-6,8,12,14H,7,9-11H2,1H3,(H,29,34);5-7,9,13-14H,8,10-12H2,1-4H3;6,10-11,21H,5,7-9H2,1-4H3;1-7H,(H,17,18);2-4H,1H3/t12-,14-;13-,14-;10-,11-;;/m000../s1.

What are the key properties of tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate?

tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1647.69 g/mol, XLogP of 9.76, 11 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[(4S)-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2-methylsulfinylpyrimidine;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 159509377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).