N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H45F2N9O6 — CID 155582450

About N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582450) has the molecular formula C43H45F2N9O6 and a molecular weight of 821.89 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155582450
• Molecular Formula: C43H45F2N9O6
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.35
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1NC(=O)c2c(Oc3ccc(CCCCCCNC=C4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)cc3)cccc2C1=O
• InChI: InChI=1S/C43H45F2N9O6/c44-39(45)37-33(48-41(56)32-25-47-53-19-17-35(49-40(32)53)52-20-22-59-23-21-52)26-54(51-37)29-13-9-28(10-14-29)24-46-18-4-2-1-3-6-27-11-15-30(16-12-27)60-34-8-5-7-31-36(34)42(57)50-43(58)38(31)55/h5,7-8,11-12,15-17,19,24-26,29,39,46H,1-4,6,9-10,13-14,18,20-23H2,(H,48,56)(H,50,57,58)/b28-24-
• InChIKey: GYOGAYPVBFVTJL-COOPMVRXSA-N
• XLogP: 6.59
• TPSA: 174.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582450) is N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1NC(=O)c2c(Oc3ccc(CCCCCCNC=C4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)cc3)cccc2C1=O.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GYOGAYPVBFVTJL-COOPMVRXSA-N. The full InChI is InChI=1S/C43H45F2N9O6/c44-39(45)37-33(48-41(56)32-25-47-53-19-17-35(49-40(32)53)52-20-22-59-23-21-52)26-54(51-37)29-13-9-28(10-14-29)24-46-18-4-2-1-3-6-27-11-15-30(16-12-27)60-34-8-5-7-31-36(34)42(57)50-43(58)38(31)55/h5,7-8,11-12,15-17,19,24-26,29,39,46H,1-4,6,9-10,13-14,18,20-23H2,(H,48,56)(H,50,57,58)/b28-24-.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 821.89 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexylamino]methylidene]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).