2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C37H40F8N10O4 — CID 123505418

About 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 123505418) has the molecular formula C37H40F8N10O4 and a molecular weight of 840.78 g/mol. Its IUPAC name is 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 123505418
• Molecular Formula: C37H40F8N10O4
• Molecular Weight: 840.78 g/mol
• Exact Mass: 840.31
• IUPAC Name: 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: C=C(C)C(=CC(F)=CC)c1nn2c(c1C(N)=O)CN(C(=O)NC(C)(Cc1ccc(-c3nn4c(c3C(N)=O)CN(C(=O)NCCC(F)(F)F)CC4)cc1F)C(F)(F)F)CC2
• InChI: InChI=1S/C37H40F8N10O4/c1-5-22(38)15-23(19(2)3)30-28(32(47)57)26-18-53(11-13-55(26)51-30)34(59)49-35(4,37(43,44)45)16-21-7-6-20(14-24(21)39)29-27(31(46)56)25-17-52(10-12-54(25)50-29)33(58)48-9-8-36(40,41)42/h5-7,14-15H,2,8-13,16-18H2,1,3-4H3,(H2,46,56)(H2,47,57)(H,48,58)(H,49,59)
• InChIKey: UWKGMJMUHZWQTB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 186.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.78
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 123505418) is 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is C=C(C)C(=CC(F)=CC)c1nn2c(c1C(N)=O)CN(C(=O)NC(C)(Cc1ccc(-c3nn4c(c3C(N)=O)CN(C(=O)NCCC(F)(F)F)CC4)cc1F)C(F)(F)F)CC2.

What is the InChIKey of 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is UWKGMJMUHZWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F8N10O4/c1-5-22(38)15-23(19(2)3)30-28(32(47)57)26-18-53(11-13-55(26)51-30)34(59)49-35(4,37(43,44)45)16-21-7-6-20(14-24(21)39)29-27(31(46)56)25-17-52(10-12-54(25)50-29)33(58)48-9-8-36(40,41)42/h5-7,14-15H,2,8-13,16-18H2,1,3-4H3,(H2,46,56)(H2,47,57)(H,48,58)(H,49,59).

What are the key properties of 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 840.78 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[3-carbamoyl-2-(5-fluoro-2-methylhepta-1,3,5-trien-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-3,3,3-trifluoro-2-methylpropyl]-3-fluorophenyl]-5-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 123505418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).