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

C43H47F2N9O6 — CID 155582443

IUPACN-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCc1cccc(Oc2cccc3c2C(=O)NC(=O)C3=O)c1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C43H47F2N9O6/c1-51(17-4-2-3-7-27-8-5-9-30(23-27)60-34-11-6-10-31-36(34)42(57)49-43(58)38(31)55)25-28-12-14-29(15-13-28)54-26-33(37(50-54)39(44)45)47-41(56)32-24-46-53-18-16-35(48-40(32)53)52-19-21-59-22-20-52/h5-6,8-11,16,18,23-24,26,28-29,39H,2-4,7,12-15,17,19-22,25H2,1H3,(H,47,56)(H,49,57,58)
InChIKeyRAELIYIJNBYZQU-UHFFFAOYSA-N
MW823.90 g/mol
LogP6.27
Rot. Bonds15

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

N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582443) has the molecular formula C43H47F2N9O6 and a molecular weight of 823.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582443
Molecular FormulaC43H47F2N9O6
Molecular Weight823.90 g/mol
Exact Mass823.36
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCc1cccc(Oc2cccc3c2C(=O)NC(=O)C3=O)c1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C43H47F2N9O6/c1-51(17-4-2-3-7-27-8-5-9-30(23-27)60-34-11-6-10-31-36(34)42(57)49-43(58)38(31)55)25-28-12-14-29(15-13-28)54-26-33(37(50-54)39(44)45)47-41(56)32-24-46-53-18-16-35(48-40(32)53)52-19-21-59-22-20-52/h5-6,8-11,16,18,23-24,26,28-29,39H,2-4,7,12-15,17,19-22,25H2,1H3,(H,47,56)(H,49,57,58)
InChIKeyRAELIYIJNBYZQU-UHFFFAOYSA-N
XLogP6.27
TPSA165.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.90
LogP ≤ 56.27
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582443) is N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]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-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCCCc1cccc(Oc2cccc3c2C(=O)NC(=O)C3=O)c1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RAELIYIJNBYZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N9O6/c1-51(17-4-2-3-7-27-8-5-9-30(23-27)60-34-11-6-10-31-36(34)42(57)49-43(58)38(31)55)25-28-12-14-29(15-13-28)54-26-33(37(50-54)39(44)45)47-41(56)32-24-46-53-18-16-35(48-40(32)53)52-19-21-59-22-20-52/h5-6,8-11,16,18,23-24,26,28-29,39H,2-4,7,12-15,17,19-22,25H2,1H3,(H,47,56)(H,49,57,58).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 823.90 g/mol, XLogP of 6.27, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[methyl-[5-[3-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pentyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).