tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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

C79H90F6N20O14S — CID 159318589

About tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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 159318589) has the molecular formula C79H90F6N20O14S and a molecular weight of 1689.77 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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: 159318589
• Molecular Formula: C79H90F6N20O14S
• Molecular Weight: 1689.77 g/mol
• Exact Mass: 1688.66
• IUPAC Name: tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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(N3CC(CO)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(COc4ncccn4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(COc4ncccn4)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C23H22F3N7O3.C21H28N6O4.C17H26N4O4.C13H8F3NO2.C5H6N2OS/c1-13-9-33-19(11-31(13)23(35)30-15-6-16(24)21(26)17(25)7-15)18(8-29-33)32-10-14(5-20(32)34)12-36-22-27-3-2-4-28-22;1-14-10-27-17(12-25(14)20(29)31-21(2,3)4)16(9-24-27)26-11-15(8-18(26)28)13-30-19-22-6-5-7-23-19;1-11-7-21-14(9-19(11)16(24)25-17(2,3)4)13(6-18-21)20-8-12(10-22)5-15(20)23;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/h2-4,6-8,13-14H,5,9-12H2,1H3,(H,30,35);5-7,9,14-15H,8,10-13H2,1-4H3;6,11-12,22H,5,7-10H2,1-4H3;1-7H,(H,17,18);2-4H,1H3/t13-,14?;14-,15?;11-,12?;;/m000../s1
• InChIKey: LDLRTUVQSNLHCM-JSPUKHBCSA-N
• XLogP: 10.50
• TPSA: 377.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.77
LogP ≤ 5	10.50
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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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 159318589) is tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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(N3CC(CO)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(COc4ncccn4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(COc4ncccn4)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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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 LDLRTUVQSNLHCM-JSPUKHBCSA-N. The full InChI is InChI=1S/C23H22F3N7O3.C21H28N6O4.C17H26N4O4.C13H8F3NO2.C5H6N2OS/c1-13-9-33-19(11-31(13)23(35)30-15-6-16(24)21(26)17(25)7-15)18(8-29-33)32-10-14(5-20(32)34)12-36-22-27-3-2-4-28-22;1-14-10-27-17(12-25(14)20(29)31-21(2,3)4)16(9-24-27)26-11-15(8-18(26)28)13-30-19-22-6-5-7-23-19;1-11-7-21-14(9-19(11)16(24)25-17(2,3)4)13(6-18-21)20-8-12(10-22)5-15(20)23;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/h2-4,6-8,13-14H,5,9-12H2,1H3,(H,30,35);5-7,9,14-15H,8,10-13H2,1-4H3;6,11-12,22H,5,7-10H2,1-4H3;1-7H,(H,17,18);2-4H,1H3/t13-,14?;14-,15?;11-,12?;;/m000../s1.

What are the key properties of tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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 1689.77 g/mol, XLogP of 10.50, 14 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-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 159318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).