N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

C35H38F4N10O4S — CID 170166660

IUPACN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C35H38F4N10O4S/c1-48(54(2,52)53)32-28(40-13-14-41-32)20-43-31-26(35(37,38)39)19-44-34(47-31)45-24-6-3-21(4-7-24)18-42-23-11-15-49(16-12-23)29-9-5-22(17-27(29)36)25-8-10-30(50)46-33(25)51/h3-7,9,13-14,17,19,23,25,42H,8,10-12,15-16,18,20H2,1-2H3,(H,46,50,51)(H2,43,44,45,47)
InChIKeyLCFAQMBQZZLNRS-UHFFFAOYSA-N
MW770.81 g/mol
LogP4.45
Rot. Bonds12

About N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 170166660) has the molecular formula C35H38F4N10O4S and a molecular weight of 770.81 g/mol. Its IUPAC name is N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
PubChem CID170166660
Molecular FormulaC35H38F4N10O4S
Molecular Weight770.81 g/mol
Exact Mass770.27
IUPAC NameN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C35H38F4N10O4S/c1-48(54(2,52)53)32-28(40-13-14-41-32)20-43-31-26(35(37,38)39)19-44-34(47-31)45-24-6-3-21(4-7-24)18-42-23-11-15-49(16-12-23)29-9-5-22(17-27(29)36)25-8-10-30(50)46-33(25)51/h3-7,9,13-14,17,19,23,25,42H,8,10-12,15-16,18,20H2,1-2H3,(H,46,50,51)(H2,43,44,45,47)
InChIKeyLCFAQMBQZZLNRS-UHFFFAOYSA-N
XLogP4.45
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.81
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 170166660) is N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is LCFAQMBQZZLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N10O4S/c1-48(54(2,52)53)32-28(40-13-14-41-32)20-43-31-26(35(37,38)39)19-44-34(47-31)45-24-6-3-21(4-7-24)18-42-23-11-15-49(16-12-23)29-9-5-22(17-27(29)36)25-8-10-30(50)46-33(25)51/h3-7,9,13-14,17,19,23,25,42H,8,10-12,15-16,18,20H2,1-2H3,(H,46,50,51)(H2,43,44,45,47).
What are the key properties of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 770.81 g/mol, XLogP of 4.45, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170166660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).