2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid

C24H20F2N4O7 — CID 69253027

IUPAC2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C24H20F2N4O7/c25-24(26)36-18-6-5-15(10-19(18)37-24)29-23(34)16-3-1-2-4-17(16)28-11-14-7-8-27-20(9-14)30-21(31)12-35-13-22(32)33/h1-10,28H,11-13H2,(H,29,34)(H,32,33)(H,27,30,31)
InChIKeyZKSNUJJTLAXPPE-UHFFFAOYSA-N
MW514.44 g/mol
LogP3.31
Rot. Bonds10

About 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid

2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 69253027) has the molecular formula C24H20F2N4O7 and a molecular weight of 514.44 g/mol. Its IUPAC name is 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
PubChem CID69253027
Molecular FormulaC24H20F2N4O7
Molecular Weight514.44 g/mol
Exact Mass514.13
IUPAC Name2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C24H20F2N4O7/c25-24(26)36-18-6-5-15(10-19(18)37-24)29-23(34)16-3-1-2-4-17(16)28-11-14-7-8-27-20(9-14)30-21(31)12-35-13-22(32)33/h1-10,28H,11-13H2,(H,29,34)(H,32,33)(H,27,30,31)
InChIKeyZKSNUJJTLAXPPE-UHFFFAOYSA-N
XLogP3.31
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
CID 59848907
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
CID 59848909
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87751873
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate
CID 69248255
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87752728
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848952

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid (CID 69253027) is 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is ZKSNUJJTLAXPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O7/c25-24(26)36-18-6-5-15(10-19(18)37-24)29-23(34)16-3-1-2-4-17(16)28-11-14-7-8-27-20(9-14)30-21(31)12-35-13-22(32)33/h1-10,28H,11-13H2,(H,29,34)(H,32,33)(H,27,30,31).
What are the key properties of 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 514.44 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 69253027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).