4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid

C23H22F2N4O5S — CID 176837125

IUPAC4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=NC(=O)CCC(=O)O)ccn2)ncc1F
InChIInChI=1S/C23H22F2N4O5S/c1-34-19-10-15(24)3-4-16(19)17-11-21(27-12-18(17)25)28-20-9-14(7-8-26-20)13-35(2,33)29-22(30)5-6-23(31)32/h3-4,7-12H,5-6,13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBLBBWLDFNLCGSH-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.16
Rot. Bonds9

About 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid

4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid (PubChem CID 176837125) has the molecular formula C23H22F2N4O5S and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid
PubChem CID176837125
Molecular FormulaC23H22F2N4O5S
Molecular Weight504.52 g/mol
Exact Mass504.13
IUPAC Name4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=NC(=O)CCC(=O)O)ccn2)ncc1F
InChIInChI=1S/C23H22F2N4O5S/c1-34-19-10-15(24)3-4-16(19)17-11-21(27-12-18(17)25)28-20-9-14(7-8-26-20)13-35(2,33)29-22(30)5-6-23(31)32/h3-4,7-12H,5-6,13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBLBBWLDFNLCGSH-UHFFFAOYSA-N
XLogP4.16
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
CID 74767096
N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide
CID 176837150
(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide
CID 172547703
N-[4-[(ethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 90165609
N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 74767093
N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide
CID 123687326
6-fluoro-N-[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-4-(methylsulfanylmethyl)pyridin-2-amine
CID 90104258
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide
CID 123257435
N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
CID 171638023
1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
CID 71618136

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid (CID 176837125) is 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid is COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=NC(=O)CCC(=O)O)ccn2)ncc1F.
What is the InChIKey of 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
The InChIKey is BLBBWLDFNLCGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O5S/c1-34-19-10-15(24)3-4-16(19)17-11-21(27-12-18(17)25)28-20-9-14(7-8-26-20)13-35(2,33)29-22(30)5-6-23(31)32/h3-4,7-12H,5-6,13H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid?
4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid has a molecular weight of 504.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176837125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).