2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide

C25H22F4N4O4S — CID 122685640

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H22F4N4O4S/c1-15(2)33(38(35,36)24-11-17-9-19(26)4-6-22(17)37-24)14-23(34)32-13-20-10-16(7-8-30-20)21-5-3-18(12-31-21)25(27,28)29/h3-12,15H,13-14H2,1-2H3,(H,32,34)
InChIKeyXCXYAMUTLCVQKS-UHFFFAOYSA-N
MW550.53 g/mol
LogP4.76
Rot. Bonds8

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide (PubChem CID 122685640) has the molecular formula C25H22F4N4O4S and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
PubChem CID122685640
Molecular FormulaC25H22F4N4O4S
Molecular Weight550.53 g/mol
Exact Mass550.13
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H22F4N4O4S/c1-15(2)33(38(35,36)24-11-17-9-19(26)4-6-22(17)37-24)14-23(34)32-13-20-10-16(7-8-30-20)21-5-3-18(12-31-21)25(27,28)29/h3-12,15H,13-14H2,1-2H3,(H,32,34)
InChIKeyXCXYAMUTLCVQKS-UHFFFAOYSA-N
XLogP4.76
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide (CID 122685640) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide is CC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is XCXYAMUTLCVQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O4S/c1-15(2)33(38(35,36)24-11-17-9-19(26)4-6-22(17)37-24)14-23(34)32-13-20-10-16(7-8-30-20)21-5-3-18(12-31-21)25(27,28)29/h3-12,15H,13-14H2,1-2H3,(H,32,34).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 550.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 122685640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).