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

C44H49F2N9O6 — CID 155582463

IUPACN-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C44H49F2N9O6/c1-52(19-5-3-2-4-7-28-12-16-31(17-13-28)61-35-9-6-8-32-37(35)43(58)50-44(59)39(32)56)26-29-10-14-30(15-11-29)55-27-34(38(51-55)40(45)46)48-42(57)33-25-47-54-20-18-36(49-41(33)54)53-21-23-60-24-22-53/h6,8-9,12-13,16-18,20,25,27,29-30,40H,2-5,7,10-11,14-15,19,21-24,26H2,1H3,(H,48,57)(H,50,58,59)
InChIKeyMKEVHDTYSLSNSF-UHFFFAOYSA-N
MW837.93 g/mol
LogP6.66
Rot. Bonds16

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

N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155582463) has the molecular formula C44H49F2N9O6 and a molecular weight of 837.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155582463
Molecular FormulaC44H49F2N9O6
Molecular Weight837.93 g/mol
Exact Mass837.38
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C44H49F2N9O6/c1-52(19-5-3-2-4-7-28-12-16-31(17-13-28)61-35-9-6-8-32-37(35)43(58)50-44(59)39(32)56)26-29-10-14-30(15-11-29)55-27-34(38(51-55)40(45)46)48-42(57)33-25-47-54-20-18-36(49-41(33)54)53-21-23-60-24-22-53/h6,8-9,12-13,16-18,20,25,27,29-30,40H,2-5,7,10-11,14-15,19,21-24,26H2,1H3,(H,48,57)(H,50,58,59)
InChIKeyMKEVHDTYSLSNSF-UHFFFAOYSA-N
XLogP6.66
TPSA165.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.93
LogP ≤ 56.66
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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155582463) is N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCCCCc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MKEVHDTYSLSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N9O6/c1-52(19-5-3-2-4-7-28-12-16-31(17-13-28)61-35-9-6-8-32-37(35)43(58)50-44(59)39(32)56)26-29-10-14-30(15-11-29)55-27-34(38(51-55)40(45)46)48-42(57)33-25-47-54-20-18-36(49-41(33)54)53-21-23-60-24-22-53/h6,8-9,12-13,16-18,20,25,27,29-30,40H,2-5,7,10-11,14-15,19,21-24,26H2,1H3,(H,48,57)(H,50,58,59).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[methyl-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 837.93 g/mol, XLogP of 6.66, 16 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-[6-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]hexyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155582463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).