bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C59H64F9N13O10 — CID 158579954

About bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 158579954) has the molecular formula C59H64F9N13O10 and a molecular weight of 1286.22 g/mol. Its IUPAC name is bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

• Compound Name: bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• PubChem CID: 158579954
• Molecular Formula: C59H64F9N13O10
• Molecular Weight: 1286.22 g/mol
• Exact Mass: 1285.48
• IUPAC Name: bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• SMILES: CC1(N)COC1.C[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/2C20H21F3N4O3.C15H13F3N4O3.C4H9NO/c2*1-11-7-27-16(13(6-24-27)17(28)5-20(2)9-30-10-20)8-26(11)19(29)25-12-3-14(21)18(23)15(22)4-12;1-7-5-22-12(9(4-19-22)14(23)24)6-21(7)15(25)20-8-2-10(16)13(18)11(17)3-8;1-4(5)2-6-3-4/h2*3-4,6,11H,5,7-10H2,1-2H3,(H,25,29);2-4,7H,5-6H2,1H3,(H,20,25)(H,23,24);2-3,5H2,1H3/t2*11-;7-;/m000./s1
• InChIKey: HTCZGLGTZWHPCK-HWNPPZDESA-N
• XLogP: 8.86
• TPSA: 275.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.22
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The IUPAC name of bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 158579954) is bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

What is the SMILES notation for bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The canonical SMILES for bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC1(N)COC1.C[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The InChIKey is HTCZGLGTZWHPCK-HWNPPZDESA-N. The full InChI is InChI=1S/2C20H21F3N4O3.C15H13F3N4O3.C4H9NO/c2*1-11-7-27-16(13(6-24-27)17(28)5-20(2)9-30-10-20)8-26(11)19(29)25-12-3-14(21)18(23)15(22)4-12;1-7-5-22-12(9(4-19-22)14(23)24)6-21(7)15(25)20-8-2-10(16)13(18)11(17)3-8;1-4(5)2-6-3-4/h2*3-4,6,11H,5,7-10H2,1-2H3,(H,25,29);2-4,7H,5-6H2,1H3,(H,20,25)(H,23,24);2-3,5H2,1H3/t2*11-;7-;/m000./s1.

What are the key properties of bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 1286.22 g/mol, XLogP of 8.86, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 158579954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).