5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide

C21H24F2N4O5S — CID 145128883

About 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide

5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide (PubChem CID 145128883) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide
• PubChem CID: 145128883
• Molecular Formula: C21H24F2N4O5S
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.14
• IUPAC Name: 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide
• SMILES: Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc(C(N)=O)nc3)C2O)cc(F)c1F
• InChI: InChI=1S/C21H24F2N4O5S/c1-9-4-10(5-12(22)16(9)23)13(24)7-27-17-18(29)15(8-28)32-21(19(17)30)33-11-2-3-14(20(25)31)26-6-11/h2-7,15,17-19,21,27-30H,8,24H2,1H3,(H2,25,31)/b13-7-
• InChIKey: OIQUNTHPUGZVNC-QPEQYQDCSA-N
• XLogP: 0.21
• TPSA: 163.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide (CID 145128883) is 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide is Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc(C(N)=O)nc3)C2O)cc(F)c1F.

What is the InChIKey of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide?

The InChIKey is OIQUNTHPUGZVNC-QPEQYQDCSA-N. The full InChI is InChI=1S/C21H24F2N4O5S/c1-9-4-10(5-12(22)16(9)23)13(24)7-27-17-18(29)15(8-28)32-21(19(17)30)33-11-2-3-14(20(25)31)26-6-11/h2-7,15,17-19,21,27-30H,8,24H2,1H3,(H2,25,31)/b13-7-.

What are the key properties of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide?

5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 0.21, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 145128883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).