4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide

C58H70F2N10O4S2 — CID 146398450

IUPAC4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NS(=O)(=O)c6ccc(F)cc6)CC5)CN4)cc3N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)CN2)nc1
InChIInChI=1S/C58H70F2N10O4S2/c1-40-9-14-49(62-33-40)36-67(2)37-51-32-55-44(35-64-51)29-41(30-58(55)70-26-21-48(22-27-70)66-76(73,74)53-17-12-46(60)13-18-53)28-42-7-5-23-61-56(42)39-68(3)38-50-31-54-43(34-63-50)6-4-8-57(54)69-24-19-47(20-25-69)65-75(71,72)52-15-10-45(59)11-16-52/h4-18,23,29-30,33,47-48,50-51,63-66H,19-22,24-28,31-32,34-39H2,1-3H3/t50-,51-/m1/s1
InChIKeyQZCKJICABWROMD-IKLFXBHTSA-N
MW1073.39 g/mol
LogP6.84
Rot. Bonds18

About 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 146398450) has the molecular formula C58H70F2N10O4S2 and a molecular weight of 1073.39 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID146398450
Molecular FormulaC58H70F2N10O4S2
Molecular Weight1073.39 g/mol
Exact Mass1072.50
IUPAC Name4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NS(=O)(=O)c6ccc(F)cc6)CC5)CN4)cc3N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)CN2)nc1
InChIInChI=1S/C58H70F2N10O4S2/c1-40-9-14-49(62-33-40)36-67(2)37-51-32-55-44(35-64-51)29-41(30-58(55)70-26-21-48(22-27-70)66-76(73,74)53-17-12-46(60)13-18-53)28-42-7-5-23-61-56(42)39-68(3)38-50-31-54-43(34-63-50)6-4-8-57(54)69-24-19-47(20-25-69)65-75(71,72)52-15-10-45(59)11-16-52/h4-18,23,29-30,33,47-48,50-51,63-66H,19-22,24-28,31-32,34-39H2,1-3H3/t50-,51-/m1/s1
InChIKeyQZCKJICABWROMD-IKLFXBHTSA-N
XLogP6.84
TPSA155.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.39
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide (CID 146398450) is 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide is Cc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NS(=O)(=O)c6ccc(F)cc6)CC5)CN4)cc3N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)CN2)nc1.
What is the InChIKey of 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is QZCKJICABWROMD-IKLFXBHTSA-N. The full InChI is InChI=1S/C58H70F2N10O4S2/c1-40-9-14-49(62-33-40)36-67(2)37-51-32-55-44(35-64-51)29-41(30-58(55)70-26-21-48(22-27-70)66-76(73,74)53-17-12-46(60)13-18-53)28-42-7-5-23-61-56(42)39-68(3)38-50-31-54-43(34-63-50)6-4-8-57(54)69-24-19-47(20-25-69)65-75(71,72)52-15-10-45(59)11-16-52/h4-18,23,29-30,33,47-48,50-51,63-66H,19-22,24-28,31-32,34-39H2,1-3H3/t50-,51-/m1/s1.
What are the key properties of 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 1073.39 g/mol, XLogP of 6.84, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(3R)-3-[[[3-[[(3R)-5-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl-methylamino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 146398450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).