(2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C56H64F9N13O7 — CID 160588891

About (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

(2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 160588891) has the molecular formula C56H64F9N13O7 and a molecular weight of 1202.19 g/mol. Its IUPAC name is (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• PubChem CID: 160588891
• Molecular Formula: C56H64F9N13O7
• Molecular Weight: 1202.19 g/mol
• Exact Mass: 1201.49
• IUPAC Name: (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• SMILES: CC[C@@H](C)CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.CC[C@@H](C)CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.CC[C@@H](C)N.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
• InChI: InChI=1S/2C19H21F3N4O2.C14H11F3N4O3.C4H11N/c2*1-3-11(2)6-17(27)13-9-23-26-5-4-25(10-16(13)26)19(28)24-12-7-14(20)18(22)15(21)8-12;15-9-3-7(4-10(16)12(9)17)19-14(24)20-1-2-21-11(6-20)8(5-18-21)13(22)23;1-3-4(2)5/h2*7-9,11H,3-6,10H2,1-2H3,(H,24,28);3-5H,1-2,6H2,(H,19,24)(H,22,23);4H,3,5H2,1-2H3/t2*11-;;4-/m11.1/s1
• InChIKey: RCTCPRDXECXVAS-OCVMQPOZSA-N
• XLogP: 10.72
• TPSA: 247.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.19
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 160588891) is (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

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

The canonical SMILES for (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC[C@@H](C)CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.CC[C@@H](C)CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.CC[C@@H](C)N.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.

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

The InChIKey is RCTCPRDXECXVAS-OCVMQPOZSA-N. The full InChI is InChI=1S/2C19H21F3N4O2.C14H11F3N4O3.C4H11N/c2*1-3-11(2)6-17(27)13-9-23-26-5-4-25(10-16(13)26)19(28)24-12-7-14(20)18(22)15(21)8-12;15-9-3-7(4-10(16)12(9)17)19-14(24)20-1-2-21-11(6-20)8(5-18-21)13(22)23;1-3-4(2)5/h2*7-9,11H,3-6,10H2,1-2H3,(H,24,28);3-5H,1-2,6H2,(H,19,24)(H,22,23);4H,3,5H2,1-2H3/t2*11-;;4-/m11.1/s1.

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

(2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 1202.19 g/mol, XLogP of 10.72, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 160588891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).