(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid

C18H23F3N8O7S — CID 70463509

IUPAC(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)N=C1N(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)CCN1OC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H23F3N8O7S/c1-37(33,34)27-17-28(8-9-29(17)36-14(32)4-3-13(30)31)7-2-10-35-16-23-6-5-12(26-16)25-15(22)24-11-18(19,20)21/h3-6H,2,7-11H2,1H3,(H,30,31)(H3,22,23,24,25,26)/b4-3-,27-17?
InChIKeyYJZOHFQQXFKKGP-GXQWIGKWSA-N
MW552.49 g/mol
LogP-0.43
Rot. Bonds11

About (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid

(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 70463509) has the molecular formula C18H23F3N8O7S and a molecular weight of 552.49 g/mol. Its IUPAC name is (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid
PubChem CID70463509
Molecular FormulaC18H23F3N8O7S
Molecular Weight552.49 g/mol
Exact Mass552.14
IUPAC Name(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)N=C1N(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)CCN1OC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H23F3N8O7S/c1-37(33,34)27-17-28(8-9-29(17)36-14(32)4-3-13(30)31)7-2-10-35-16-23-6-5-12(26-16)25-15(22)24-11-18(19,20)21/h3-6H,2,7-11H2,1H3,(H,30,31)(H3,22,23,24,25,26)/b4-3-,27-17?
InChIKeyYJZOHFQQXFKKGP-GXQWIGKWSA-N
XLogP-0.43
TPSA202.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid (CID 70463509) is (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid is CS(=O)(=O)N=C1N(CCCOc2nccc(N/C(N)=N/CC(F)(F)F)n2)CCN1OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is YJZOHFQQXFKKGP-GXQWIGKWSA-N. The full InChI is InChI=1S/C18H23F3N8O7S/c1-37(33,34)27-17-28(8-9-29(17)36-14(32)4-3-13(30)31)7-2-10-35-16-23-6-5-12(26-16)25-15(22)24-11-18(19,20)21/h3-6H,2,7-11H2,1H3,(H,30,31)(H3,22,23,24,25,26)/b4-3-,27-17?.
What are the key properties of (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 552.49 g/mol, XLogP of -0.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-methylsulfonylimino-3-[3-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]oxypropyl]imidazolidin-1-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).