deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C113H121F5N20O17S2 — CID 159245502

IUPACdeuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CCCC(=O)O)CC3)c2)c(O)cc1O.COc1ncc(-c2ccc3nccc(N4CCN(C(=O)CCCC(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.COc1ncc(-c2ccc3nccc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.[2H]CF
InChIInChI=1S/C56H58F2N10O8S.C31H37N5O6.C25H23F2N5O3S.CH3F/c1-34(2)41-31-43(50(70)32-49(41)69)54-61-62-56(73)68(54)40-9-11-47-37(27-40)17-22-64(47)19-14-35-15-20-66(21-16-35)52(71)5-4-6-53(72)67-25-23-65(24-26-67)48-13-18-59-45-10-7-36(28-42(45)48)38-29-46(55(76-3)60-33-38)63-77(74,75)51-12-8-39(57)30-44(51)58;1-19(2)23-17-24(27(38)18-26(23)37)30-32-33-31(42)36(30)22-6-7-25-21(16-22)11-15-34(25)12-8-20-9-13-35(14-10-20)28(39)4-3-5-29(40)41;1-35-25-22(31-36(33,34)24-5-3-18(26)14-20(24)27)13-17(15-30-25)16-2-4-21-19(12-16)23(6-7-29-21)32-10-8-28-9-11-32;1-2/h7-13,17-18,22,27-35,63,69-70H,4-6,14-16,19-21,23-26H2,1-3H3,(H,62,73);6-7,11,15-20,37-38H,3-5,8-10,12-14H2,1-2H3,(H,33,42)(H,40,41);2-7,12-15,28,31H,8-11H2,1H3;1H3/i;;;1D
InChIKeyKUPZLUDMXQYBEW-PBJKEDEQSA-N
MW2191.46 g/mol
LogP17.54
Rot. Bonds32

About deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 159245502) has the molecular formula C113H121F5N20O17S2 and a molecular weight of 2191.46 g/mol. Its IUPAC name is deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Namedeuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID159245502
Molecular FormulaC113H121F5N20O17S2
Molecular Weight2191.46 g/mol
Exact Mass2189.86
IUPAC Namedeuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CCCC(=O)O)CC3)c2)c(O)cc1O.COc1ncc(-c2ccc3nccc(N4CCN(C(=O)CCCC(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.COc1ncc(-c2ccc3nccc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.[2H]CF
InChIInChI=1S/C56H58F2N10O8S.C31H37N5O6.C25H23F2N5O3S.CH3F/c1-34(2)41-31-43(50(70)32-49(41)69)54-61-62-56(73)68(54)40-9-11-47-37(27-40)17-22-64(47)19-14-35-15-20-66(21-16-35)52(71)5-4-6-53(72)67-25-23-65(24-26-67)48-13-18-59-45-10-7-36(28-42(45)48)38-29-46(55(76-3)60-33-38)63-77(74,75)51-12-8-39(57)30-44(51)58;1-19(2)23-17-24(27(38)18-26(23)37)30-32-33-31(42)36(30)22-6-7-25-21(16-22)11-15-34(25)12-8-20-9-13-35(14-10-20)28(39)4-3-5-29(40)41;1-35-25-22(31-36(33,34)24-5-3-18(26)14-20(24)27)13-17(15-30-25)16-2-4-21-19(12-16)23(6-7-29-21)32-10-8-28-9-11-32;1-2/h7-13,17-18,22,27-35,63,69-70H,4-6,14-16,19-21,23-26H2,1-3H3,(H,62,73);6-7,11,15-20,37-38H,3-5,8-10,12-14H2,1-2H3,(H,33,42)(H,40,41);2-7,12-15,28,31H,8-11H2,1H3;1H3/i;;;1D
InChIKeyKUPZLUDMXQYBEW-PBJKEDEQSA-N
XLogP17.54
TPSA471.24 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002191.46
LogP ≤ 517.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 159245502) is deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CCCC(=O)O)CC3)c2)c(O)cc1O.COc1ncc(-c2ccc3nccc(N4CCN(C(=O)CCCC(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.COc1ncc(-c2ccc3nccc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is KUPZLUDMXQYBEW-PBJKEDEQSA-N. The full InChI is InChI=1S/C56H58F2N10O8S.C31H37N5O6.C25H23F2N5O3S.CH3F/c1-34(2)41-31-43(50(70)32-49(41)69)54-61-62-56(73)68(54)40-9-11-47-37(27-40)17-22-64(47)19-14-35-15-20-66(21-16-35)52(71)5-4-6-53(72)67-25-23-65(24-26-67)48-13-18-59-45-10-7-36(28-42(45)48)38-29-46(55(76-3)60-33-38)63-77(74,75)51-12-8-39(57)30-44(51)58;1-19(2)23-17-24(27(38)18-26(23)37)30-32-33-31(42)36(30)22-6-7-25-21(16-22)11-15-34(25)12-8-20-9-13-35(14-10-20)28(39)4-3-5-29(40)41;1-35-25-22(31-36(33,34)24-5-3-18(26)14-20(24)27)13-17(15-30-25)16-2-4-21-19(12-16)23(6-7-29-21)32-10-8-28-9-11-32;1-2/h7-13,17-18,22,27-35,63,69-70H,4-6,14-16,19-21,23-26H2,1-3H3,(H,62,73);6-7,11,15-20,37-38H,3-5,8-10,12-14H2,1-2H3,(H,33,42)(H,40,41);2-7,12-15,28,31H,8-11H2,1H3;1H3/i;;;1D.
What are the key properties of deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 2191.46 g/mol, XLogP of 17.54, 32 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;2,4-difluoro-N-[2-methoxy-5-(4-piperazin-1-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid;N-[5-[4-[4-[5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 159245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).