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

C57H58F6N14O11 — CID 159936595

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

tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 159936595) has the molecular formula C57H58F6N14O11 and a molecular weight of 1229.17 g/mol. Its IUPAC name is tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 159936595
• Molecular Formula: C57H58F6N14O11
• Molecular Weight: 1229.17 g/mol
• Exact Mass: 1228.43
• IUPAC Name: tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: C[C@@H]1[C@@H](Oc2ncccn2)[C@H](O)C(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2.C[C@@H]1[C@@H](Oc2ncccn2)[C@H](O)C(=O)N1c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C23H22F3N7O4.C21H28N6O5.C13H8F3NO2/c1-11-9-32-17(10-31(11)23(36)30-13-6-14(24)18(26)15(25)7-13)16(8-29-32)33-12(2)20(19(34)21(33)35)37-22-27-4-3-5-28-22;1-12-10-26-15(11-25(12)20(30)32-21(3,4)5)14(9-24-26)27-13(2)17(16(28)18(27)29)31-19-22-7-6-8-23-19;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h3-8,11-12,19-20,34H,9-10H2,1-2H3,(H,30,36);6-9,12-13,16-17,28H,10-11H2,1-5H3;1-7H,(H,17,18)/t11-,12+,19-,20+;12-,13+,16-,17+;/m00./s1
• InChIKey: OAIFRVRGBVERHO-UPRJJHRPSA-N
• XLogP: 7.14
• TPSA: 286.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.17
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 159936595) is tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

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

The canonical SMILES for tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is C[C@@H]1[C@@H](Oc2ncccn2)[C@H](O)C(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2.C[C@@H]1[C@@H](Oc2ncccn2)[C@H](O)C(=O)N1c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

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

The InChIKey is OAIFRVRGBVERHO-UPRJJHRPSA-N. The full InChI is InChI=1S/C23H22F3N7O4.C21H28N6O5.C13H8F3NO2/c1-11-9-32-17(10-31(11)23(36)30-13-6-14(24)18(26)15(25)7-13)16(8-29-32)33-12(2)20(19(34)21(33)35)37-22-27-4-3-5-28-22;1-12-10-26-15(11-25(12)20(30)32-21(3,4)5)14(9-24-26)27-13(2)17(16(28)18(27)29)31-19-22-7-6-8-23-19;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h3-8,11-12,19-20,34H,9-10H2,1-2H3,(H,30,36);6-9,12-13,16-17,28H,10-11H2,1-5H3;1-7H,(H,17,18)/t11-,12+,19-,20+;12-,13+,16-,17+;/m00./s1.

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

tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1229.17 g/mol, XLogP of 7.14, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-[(2R,3R,4S)-4-hydroxy-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 159936595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).