2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C27H33FN4O4S — CID 53260143

IUPAC2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)c(F)c1
InChIInChI=1S/C27H33FN4O4S/c1-4-5-14-27(2,3)21-13-12-20(23(28)16-21)18-32(37(35,36)25-11-6-7-15-29-25)19-22-9-8-10-24(31-22)30-17-26(33)34/h6-13,15-16H,4-5,14,17-19H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyIDRDRUYGYHLJBY-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.97
Rot. Bonds13

About 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260143) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260143
Molecular FormulaC27H33FN4O4S
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC Name2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)c(F)c1
InChIInChI=1S/C27H33FN4O4S/c1-4-5-14-27(2,3)21-13-12-20(23(28)16-21)18-32(37(35,36)25-11-6-7-15-29-25)19-22-9-8-10-24(31-22)30-17-26(33)34/h6-13,15-16H,4-5,14,17-19H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyIDRDRUYGYHLJBY-UHFFFAOYSA-N
XLogP4.97
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260143) is 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)c(F)c1.
What is the InChIKey of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is IDRDRUYGYHLJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c1-4-5-14-27(2,3)21-13-12-20(23(28)16-21)18-32(37(35,36)25-11-6-7-15-29-25)19-22-9-8-10-24(31-22)30-17-26(33)34/h6-13,15-16H,4-5,14,17-19H2,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).