5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide

C44H51F4N9O9 — CID 177311587

About 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide

5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide (PubChem CID 177311587) has the molecular formula C44H51F4N9O9 and a molecular weight of 925.94 g/mol. Its IUPAC name is 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide
• PubChem CID: 177311587
• Molecular Formula: C44H51F4N9O9
• Molecular Weight: 925.94 g/mol
• Exact Mass: 925.37
• IUPAC Name: 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide
• SMILES: NC(=O)c1c(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)nn(C2CC2)c1NCCCNC(=C=O)CCOCCOCCOCCNC(=C=O)C1CC2C=CC1C2
• InChI: InChI=1S/C44H51F4N9O9/c45-40-35(23-31(24-53-40)54-37(60)22-27-3-8-33(9-4-27)66-44(46,47)48)55-43(62)39-38(41(49)61)42(57(56-39)32-6-7-32)52-12-1-11-50-30(25-58)10-14-63-16-18-65-19-17-64-15-13-51-36(26-59)34-21-28-2-5-29(34)20-28/h2-5,8-9,23-24,28-29,32,34,50-52H,1,6-7,10-22H2,(H2,49,61)(H,54,60)(H,55,62)
• InChIKey: IPPXOBIYJZUKKY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 239.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.94
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide?

The IUPAC name of 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide (CID 177311587) is 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide.

What is the SMILES notation for 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide?

The canonical SMILES for 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide is NC(=O)c1c(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)nn(C2CC2)c1NCCCNC(=C=O)CCOCCOCCOCCNC(=C=O)C1CC2C=CC1C2.

What is the InChIKey of 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide?

The InChIKey is IPPXOBIYJZUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F4N9O9/c45-40-35(23-31(24-53-40)54-37(60)22-27-3-8-33(9-4-27)66-44(46,47)48)55-43(62)39-38(41(49)61)42(57(56-39)32-6-7-32)52-12-1-11-50-30(25-58)10-14-63-16-18-65-19-17-64-15-13-51-36(26-59)34-21-28-2-5-29(34)20-28/h2-5,8-9,23-24,28-29,32,34,50-52H,1,6-7,10-22H2,(H2,49,61)(H,54,60)(H,55,62).

What are the key properties of 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide?

5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide has a molecular weight of 925.94 g/mol, XLogP of 4.25, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide is sourced from PubChem (CID 177311587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).