2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C28H34FN3O4S — CID 53260130

IUPAC2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H34FN3O4S/c1-4-5-17-28(2,3)21-11-9-20(10-12-21)18-31-27(37(35,36)23-15-13-22(29)14-16-23)24-7-6-8-25(32-24)30-19-26(33)34/h6-16,27,31H,4-5,17-19H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyRHBDIVGCPHLMGX-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.45
Rot. Bonds13

About 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260130) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260130
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Name2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H34FN3O4S/c1-4-5-17-28(2,3)21-11-9-20(10-12-21)18-31-27(37(35,36)23-15-13-22(29)14-16-23)24-7-6-8-25(32-24)30-19-26(33)34/h6-16,27,31H,4-5,17-19H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyRHBDIVGCPHLMGX-UHFFFAOYSA-N
XLogP5.45
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260130) is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RHBDIVGCPHLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-4-5-17-28(2,3)21-11-9-20(10-12-21)18-31-27(37(35,36)23-15-13-22(29)14-16-23)24-7-6-8-25(32-24)30-19-26(33)34/h6-16,27,31H,4-5,17-19H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 527.66 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).