(3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride

C56H59ClF9N13O10 — CID 160739870

About (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride

(3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride (PubChem CID 160739870) has the molecular formula C56H59ClF9N13O10 and a molecular weight of 1280.60 g/mol. Its IUPAC name is (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride.

Molecular Properties

• Compound Name: (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride
• PubChem CID: 160739870
• Molecular Formula: C56H59ClF9N13O10
• Molecular Weight: 1280.60 g/mol
• Exact Mass: 1279.41
• IUPAC Name: (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride
• SMILES: Cl.N[C@H]1CCOC1.O=C(C[C@H]1CCOC1)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(C[C@H]1CCOC1)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
• InChI: InChI=1S/2C19H19F3N4O3.C14H11F3N4O3.C4H9NO.ClH/c2*20-14-6-12(7-15(21)18(14)22)24-19(28)25-2-3-26-16(9-25)13(8-23-26)17(27)5-11-1-4-29-10-11;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;5-4-1-2-6-3-4;/h2*6-8,11H,1-5,9-10H2,(H,24,28);3-5H,1-2,6H2,(H,19,24)(H,22,23);4H,1-3,5H2;1H/t2*11-;;4-;/m11.0./s1
• InChIKey: XTMPKJBGFISVDL-MYNYLIQSSA-N
• XLogP: 8.12
• TPSA: 275.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.60
LogP ≤ 5	8.12
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 (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride?

The IUPAC name of (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride (CID 160739870) is (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride.

What is the SMILES notation for (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride?

The canonical SMILES for (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride is Cl.N[C@H]1CCOC1.O=C(C[C@H]1CCOC1)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(C[C@H]1CCOC1)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.

What is the InChIKey of (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride?

The InChIKey is XTMPKJBGFISVDL-MYNYLIQSSA-N. The full InChI is InChI=1S/2C19H19F3N4O3.C14H11F3N4O3.C4H9NO.ClH/c2*20-14-6-12(7-15(21)18(14)22)24-19(28)25-2-3-26-16(9-25)13(8-23-26)17(27)5-11-1-4-29-10-11;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;5-4-1-2-6-3-4;/h2*6-8,11H,1-5,9-10H2,(H,24,28);3-5H,1-2,6H2,(H,19,24)(H,22,23);4H,1-3,5H2;1H/t2*11-;;4-;/m11.0./s1.

What are the key properties of (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride?

(3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride has a molecular weight of 1280.60 g/mol, XLogP of 8.12, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-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;hydrochloride is sourced from PubChem (CID 160739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).