5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid

C13H13F2N3O3 — CID 63228759

IUPAC5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H13F2N3O3/c1-7(3-4-16)18(2)13(21)17-11-5-8(12(19)20)9(14)6-10(11)15/h5-7H,3H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMFXPLEOKJSWQCM-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.43
Rot. Bonds4

About 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid

5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid (PubChem CID 63228759) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
PubChem CID63228759
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H13F2N3O3/c1-7(3-4-16)18(2)13(21)17-11-5-8(12(19)20)9(14)6-10(11)15/h5-7H,3H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMFXPLEOKJSWQCM-UHFFFAOYSA-N
XLogP2.43
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62809713
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985

Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid (CID 63228759) is 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid is CC(CC#N)N(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid?
The InChIKey is MFXPLEOKJSWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-7(3-4-16)18(2)13(21)17-11-5-8(12(19)20)9(14)6-10(11)15/h5-7H,3H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid?
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid has a molecular weight of 297.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 63228759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).