N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H45F2N9O6 — CID 155582520

IUPACN-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)cccc2C1=O
InChIInChI=1S/C42H45F2N9O6/c43-38(44)36-31(47-40(55)30-24-46-52-18-16-34(48-39(30)52)51-19-21-58-22-20-51)25-53(50-36)28-14-12-26(13-15-28)23-45-17-5-1-2-7-27-8-3-4-10-32(27)59-33-11-6-9-29-35(33)41(56)49-42(57)37(29)54/h3-4,6,8-11,16,18,24-26,28,38,45H,1-2,5,7,12-15,17,19-23H2,(H,47,55)(H,49,56,57)
InChIKeyXJGBOOHMSPIBQB-UHFFFAOYSA-N
MW809.88 g/mol
LogP5.93
Rot. Bonds15

About N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582520) has the molecular formula C42H45F2N9O6 and a molecular weight of 809.88 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582520
Molecular FormulaC42H45F2N9O6
Molecular Weight809.88 g/mol
Exact Mass809.35
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)cccc2C1=O
InChIInChI=1S/C42H45F2N9O6/c43-38(44)36-31(47-40(55)30-24-46-52-18-16-34(48-39(30)52)51-19-21-58-22-20-51)25-53(50-36)28-14-12-26(13-15-28)23-45-17-5-1-2-7-27-8-3-4-10-32(27)59-33-11-6-9-29-35(33)41(56)49-42(57)37(29)54/h3-4,6,8-11,16,18,24-26,28,38,45H,1-2,5,7,12-15,17,19-23H2,(H,47,55)(H,49,56,57)
InChIKeyXJGBOOHMSPIBQB-UHFFFAOYSA-N
XLogP5.93
TPSA174.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.88
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582520) is N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]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-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1NC(=O)c2c(Oc3ccccc3CCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOCC7)nc56)c(C(F)F)n4)CC3)cccc2C1=O.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XJGBOOHMSPIBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N9O6/c43-38(44)36-31(47-40(55)30-24-46-52-18-16-34(48-39(30)52)51-19-21-58-22-20-51)25-53(50-36)28-14-12-26(13-15-28)23-45-17-5-1-2-7-27-8-3-4-10-32(27)59-33-11-6-9-29-35(33)41(56)49-42(57)37(29)54/h3-4,6,8-11,16,18,24-26,28,38,45H,1-2,5,7,12-15,17,19-23H2,(H,47,55)(H,49,56,57).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 809.88 g/mol, XLogP of 5.93, 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-[[5-[2-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).