5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C118H117F12N19O13S4 — CID 158752555

IUPAC5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)CCCN2CCN(CCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCN2CCN(CCCC(=O)CCCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C61H62F6N10O7S2.C57H55F6N9O6S2/c1-41-54(85(83)50-17-13-43(39-68)14-18-50)37-52(58(81)76(41)47-9-3-7-45(35-47)60(62,63)64)56(79)70-21-25-74-31-27-72(28-32-74)23-5-11-49(78)12-6-24-73-29-33-75(34-30-73)26-22-71-57(80)53-38-55(86(84)51-19-15-44(40-69)16-20-51)42(2)77(59(53)82)48-10-4-8-46(36-48)61(65,66)67;1-38-51(79(77)46-15-11-40(36-64)12-16-46)34-48(54(75)71(38)44-8-3-6-42(32-44)56(58,59)60)50(73)10-5-20-67-22-26-69(27-23-67)30-31-70-28-24-68(25-29-70)21-19-66-53(74)49-35-52(80(78)47-17-13-41(37-65)14-18-47)39(2)72(55(49)76)45-9-4-7-43(33-45)57(61,62)63/h3-4,7-10,13-20,35-38H,5-6,11-12,21-34H2,1-2H3,(H,70,79)(H,71,80);3-4,6-9,11-18,32-35H,5,10,19-31H2,1-2H3,(H,66,74)
InChIKeyINQWTEOZEKUBKE-UHFFFAOYSA-N
MW2365.60 g/mol
LogP14.59
Rot. Bonds40

About 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 158752555) has the molecular formula C118H117F12N19O13S4 and a molecular weight of 2365.60 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID158752555
Molecular FormulaC118H117F12N19O13S4
Molecular Weight2365.60 g/mol
Exact Mass2363.78
IUPAC Name5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)CCCN2CCN(CCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCN2CCN(CCCC(=O)CCCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C61H62F6N10O7S2.C57H55F6N9O6S2/c1-41-54(85(83)50-17-13-43(39-68)14-18-50)37-52(58(81)76(41)47-9-3-7-45(35-47)60(62,63)64)56(79)70-21-25-74-31-27-72(28-32-74)23-5-11-49(78)12-6-24-73-29-33-75(34-30-73)26-22-71-57(80)53-38-55(86(84)51-19-15-44(40-69)16-20-51)42(2)77(59(53)82)48-10-4-8-46(36-48)61(65,66)67;1-38-51(79(77)46-15-11-40(36-64)12-16-46)34-48(54(75)71(38)44-8-3-6-42(32-44)56(58,59)60)50(73)10-5-20-67-22-26-69(27-23-67)30-31-70-28-24-68(25-29-70)21-19-66-53(74)49-35-52(80(78)47-17-13-41(37-65)14-18-47)39(2)72(55(49)76)45-9-4-7-43(33-45)57(61,62)63/h3-4,7-10,13-20,35-38H,5-6,11-12,21-34H2,1-2H3,(H,70,79)(H,71,80);3-4,6-9,11-18,32-35H,5,10,19-31H2,1-2H3,(H,66,74)
InChIKeyINQWTEOZEKUBKE-UHFFFAOYSA-N
XLogP14.59
TPSA398.80 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002365.60
LogP ≤ 514.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Analyze 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 158752555) is 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)CCCN2CCN(CCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCN2CCN(CCCC(=O)CCCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is INQWTEOZEKUBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62F6N10O7S2.C57H55F6N9O6S2/c1-41-54(85(83)50-17-13-43(39-68)14-18-50)37-52(58(81)76(41)47-9-3-7-45(35-47)60(62,63)64)56(79)70-21-25-74-31-27-72(28-32-74)23-5-11-49(78)12-6-24-73-29-33-75(34-30-73)26-22-71-57(80)53-38-55(86(84)51-19-15-44(40-69)16-20-51)42(2)77(59(53)82)48-10-4-8-46(36-48)61(65,66)67;1-38-51(79(77)46-15-11-40(36-64)12-16-46)34-48(54(75)71(38)44-8-3-6-42(32-44)56(58,59)60)50(73)10-5-20-67-22-26-69(27-23-67)30-31-70-28-24-68(25-29-70)21-19-66-53(74)49-35-52(80(78)47-17-13-41(37-65)14-18-47)39(2)72(55(49)76)45-9-4-7-43(33-45)57(61,62)63/h3-4,7-10,13-20,35-38H,5-6,11-12,21-34H2,1-2H3,(H,70,79)(H,71,80);3-4,6-9,11-18,32-35H,5,10,19-31H2,1-2H3,(H,66,74).
What are the key properties of 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 2365.60 g/mol, XLogP of 14.59, 40 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 158752555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).