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

C27H38F3N7O5S3 — CID 162560198

IUPACN-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1NC2CNCCN2C1NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H38F3N7O5S3/c1-35-26(37-12-10-31-18-25(37)33-35)34-45(40,41)22-7-8-23(24(17-22)44(38,39)27(28,29)30)32-20(9-11-36-13-15-42-16-14-36)19-43-21-5-3-2-4-6-21/h2-8,17,20,25-26,31-34H,9-16,18-19H2,1H3/t20-,25?,26?/m1/s1
InChIKeyAALKTBDZAUWCTL-LSCLNCKRSA-N
MW693.84 g/mol
LogP1.52
Rot. Bonds12

About N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 162560198) has the molecular formula C27H38F3N7O5S3 and a molecular weight of 693.84 g/mol. Its IUPAC name is N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 CID162560198
Molecular FormulaC27H38F3N7O5S3
Molecular Weight693.84 g/mol
Exact Mass693.20
IUPAC NameN-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1NC2CNCCN2C1NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H38F3N7O5S3/c1-35-26(37-12-10-31-18-25(37)33-35)34-45(40,41)22-7-8-23(24(17-22)44(38,39)27(28,29)30)32-20(9-11-36-13-15-42-16-14-36)19-43-21-5-3-2-4-6-21/h2-8,17,20,25-26,31-34H,9-16,18-19H2,1H3/t20-,25?,26?/m1/s1
InChIKeyAALKTBDZAUWCTL-LSCLNCKRSA-N
XLogP1.52
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 162560198) is N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 CN1NC2CNCCN2C1NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 AALKTBDZAUWCTL-LSCLNCKRSA-N. The full InChI is InChI=1S/C27H38F3N7O5S3/c1-35-26(37-12-10-31-18-25(37)33-35)34-45(40,41)22-7-8-23(24(17-22)44(38,39)27(28,29)30)32-20(9-11-36-13-15-42-16-14-36)19-43-21-5-3-2-4-6-21/h2-8,17,20,25-26,31-34H,9-16,18-19H2,1H3/t20-,25?,26?/m1/s1.
What are the key properties of N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 693.84 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[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 162560198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).