4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid

C21H15F2N3O5 — CID 59848965

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C21H15F2N3O5/c22-21(23)30-17-6-5-13(10-18(17)31-21)26-19(27)14-3-1-2-4-15(14)25-11-12-7-8-24-16(9-12)20(28)29/h1-10,25H,11H2,(H,26,27)(H,28,29)
InChIKeyNZWGMFIOXLXUJA-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.97
Rot. Bonds6

About 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid (PubChem CID 59848965) has the molecular formula C21H15F2N3O5 and a molecular weight of 427.36 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
PubChem CID59848965
Molecular FormulaC21H15F2N3O5
Molecular Weight427.36 g/mol
Exact Mass427.10
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C21H15F2N3O5/c22-21(23)30-17-6-5-13(10-18(17)31-21)26-19(27)14-3-1-2-4-15(14)25-11-12-7-8-24-16(9-12)20(28)29/h1-10,25H,11H2,(H,26,27)(H,28,29)
InChIKeyNZWGMFIOXLXUJA-UHFFFAOYSA-N
XLogP3.97
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
CID 69253027
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
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-(pyridin-2-ylmethylamino)benzamide
CID 91611985
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
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoroanilino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 59848899
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-[(3-methoxyphenyl)carbamoylamino]-4-pyridinyl]methylamino]benzamide
CID 59848907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid (CID 59848965) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid?
The InChIKey is NZWGMFIOXLXUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5/c22-21(23)30-17-6-5-13(10-18(17)31-21)26-19(27)14-3-1-2-4-15(14)25-11-12-7-8-24-16(9-12)20(28)29/h1-10,25H,11H2,(H,26,27)(H,28,29).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid has a molecular weight of 427.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59848965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).