[2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate

C23H25F3N4O6S2 — CID 123470886

About [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate

[2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate (PubChem CID 123470886) has the molecular formula C23H25F3N4O6S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 123470886
• Molecular Formula: C23H25F3N4O6S2
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.12
• IUPAC Name: [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2sc(NC(C)C)nc2C)cc1S(=O)(=O)Nc1cnc(OC)c(COC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C23H25F3N4O6S2/c1-12(2)28-22-29-13(3)19(37-22)14-6-7-17(34-4)18(9-14)38(32,33)30-16-8-15(20(35-5)27-10-16)11-36-21(31)23(24,25)26/h6-10,12,30H,11H2,1-5H3,(H,28,29)
• InChIKey: MWSVTUMWNWDBII-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate (CID 123470886) is [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate is COc1ccc(-c2sc(NC(C)C)nc2C)cc1S(=O)(=O)Nc1cnc(OC)c(COC(=O)C(F)(F)F)c1.

What is the InChIKey of [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is MWSVTUMWNWDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O6S2/c1-12(2)28-22-29-13(3)19(37-22)14-6-7-17(34-4)18(9-14)38(32,33)30-16-8-15(20(35-5)27-10-16)11-36-21(31)23(24,25)26/h6-10,12,30H,11H2,1-5H3,(H,28,29).

What are the key properties of [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate?

[2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 574.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[[2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-pyridinyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 123470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).