2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C21H20F2N4O5S — CID 53260153

IUPAC2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(CN(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C21H20F2N4O5S/c22-21(23)32-17-8-6-15(7-9-17)13-27(33(30,31)18-4-2-10-24-11-18)14-16-3-1-5-19(26-16)25-12-20(28)29/h1-11,21H,12-14H2,(H,25,26)(H,28,29)
InChIKeyRJPOGEPFLUBURL-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.97
Rot. Bonds11

About 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260153) has the molecular formula C21H20F2N4O5S and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260153
Molecular FormulaC21H20F2N4O5S
Molecular Weight478.48 g/mol
Exact Mass478.11
IUPAC Name2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(CN(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C21H20F2N4O5S/c22-21(23)32-17-8-6-15(7-9-17)13-27(33(30,31)18-4-2-10-24-11-18)14-16-3-1-5-19(26-16)25-12-20(28)29/h1-11,21H,12-14H2,(H,25,26)(H,28,29)
InChIKeyRJPOGEPFLUBURL-UHFFFAOYSA-N
XLogP2.97
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Related Compounds

4-(2,6-Difluoro-4-methoxybenzyl)-2-[6-methoxy-5-(methylamino)pyridin-3-yl]-2H-pyrido[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 72720982
N-[4-[5-[(2,5-difluorophenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
CID 118249122
N-[4-[6-methoxy-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyridin-3-yl]pyridin-2-yl]acetamide
CID 118249429
N-[4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293510
N-[4-[5-[(2,4-difluorophenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293511
N-[4-[5-[(2,5-difluoro-4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293523
N-[4-[5-[(2-fluoro-4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293549
US9676720, Example 7
CID 86295525
US9676720, Example 9
CID 86295527
US9676720, Example 12
CID 86295737
2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid
CID 53230933
N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118248990

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260153) is 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(CN(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RJPOGEPFLUBURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O5S/c22-21(23)32-17-8-6-15(7-9-17)13-27(33(30,31)18-4-2-10-24-11-18)14-16-3-1-5-19(26-16)25-12-20(28)29/h1-11,21H,12-14H2,(H,25,26)(H,28,29).
What are the key properties of 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 478.48 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(difluoromethoxy)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).