N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C44H50ClF3N8O5S3 — CID 71527971

IUPACN-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc2n1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C44H50ClF3N8O5S3/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-54-20-17-36(18-21-54)55-22-23-56-42(30-55)50-51-43(56)52-64(59,60)38-14-15-40(41(28-38)63(57,58)44(46,47)48)49-35(16-19-53-24-26-61-27-25-53)31-62-37-7-2-1-3-8-37/h1-15,28,35-36,49H,16-27,29-31H2,(H,51,52)/t35-/m1/s1
InChIKeyPBAFMRUUBPBFAP-PGUFJCEWSA-N
MW959.58 g/mol
LogP7.47
Rot. Bonds16

About N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 71527971) has the molecular formula C44H50ClF3N8O5S3 and a molecular weight of 959.58 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID71527971
Molecular FormulaC44H50ClF3N8O5S3
Molecular Weight959.58 g/mol
Exact Mass958.27
IUPAC NameN-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc2n1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C44H50ClF3N8O5S3/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-54-20-17-36(18-21-54)55-22-23-56-42(30-55)50-51-43(56)52-64(59,60)38-14-15-40(41(28-38)63(57,58)44(46,47)48)49-35(16-19-53-24-26-61-27-25-53)31-62-37-7-2-1-3-8-37/h1-15,28,35-36,49H,16-27,29-31H2,(H,51,52)/t35-/m1/s1
InChIKeyPBAFMRUUBPBFAP-PGUFJCEWSA-N
XLogP7.47
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.58
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 71527971) is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(Nc1nnc2n1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is PBAFMRUUBPBFAP-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H50ClF3N8O5S3/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-54-20-17-36(18-21-54)55-22-23-56-42(30-55)50-51-43(56)52-64(59,60)38-14-15-40(41(28-38)63(57,58)44(46,47)48)49-35(16-19-53-24-26-61-27-25-53)31-62-37-7-2-1-3-8-37/h1-15,28,35-36,49H,16-27,29-31H2,(H,51,52)/t35-/m1/s1.
What are the key properties of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 959.58 g/mol, XLogP of 7.47, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 71527971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).