[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C26H26F3N5O5S3 — CID 57476069

IUPAC[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCC(NC(=O)COC(=O)C(F)(F)F)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C26H26F3N5O5S3/c1-2-34(42(37,38)22-7-4-10-40-22)20-6-3-5-16-11-19(32-23(16)20)24-30-12-18(41-24)14-33-9-8-17(13-33)31-21(35)15-39-25(36)26(27,28)29/h3-7,10-12,17,32H,2,8-9,13-15H2,1H3,(H,31,35)
InChIKeyWYWMYVFMXNRDDG-UHFFFAOYSA-N
MW641.72 g/mol
LogP4.36
Rot. Bonds10

About [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 57476069) has the molecular formula C26H26F3N5O5S3 and a molecular weight of 641.72 g/mol. Its IUPAC name is [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID57476069
Molecular FormulaC26H26F3N5O5S3
Molecular Weight641.72 g/mol
Exact Mass641.10
IUPAC Name[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCC(NC(=O)COC(=O)C(F)(F)F)C4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C26H26F3N5O5S3/c1-2-34(42(37,38)22-7-4-10-40-22)20-6-3-5-16-11-19(32-23(16)20)24-30-12-18(41-24)14-33-9-8-17(13-33)31-21(35)15-39-25(36)26(27,28)29/h3-7,10-12,17,32H,2,8-9,13-15H2,1H3,(H,31,35)
InChIKeyWYWMYVFMXNRDDG-UHFFFAOYSA-N
XLogP4.36
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 57476069) is [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is CCN(c1cccc2cc(-c3ncc(CN4CCC(NC(=O)COC(=O)C(F)(F)F)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is WYWMYVFMXNRDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O5S3/c1-2-34(42(37,38)22-7-4-10-40-22)20-6-3-5-16-11-19(32-23(16)20)24-30-12-18(41-24)14-33-9-8-17(13-33)31-21(35)15-39-25(36)26(27,28)29/h3-7,10-12,17,32H,2,8-9,13-15H2,1H3,(H,31,35).
What are the key properties of [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 641.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57476069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).