5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile

C20H18BrClF2N4O4S — CID 145440214

About 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile

5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile (PubChem CID 145440214) has the molecular formula C20H18BrClF2N4O4S and a molecular weight of 563.81 g/mol. Its IUPAC name is 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile
• PubChem CID: 145440214
• Molecular Formula: C20H18BrClF2N4O4S
• Molecular Weight: 563.81 g/mol
• Exact Mass: 561.99
• IUPAC Name: 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile
• SMILES: N#Cc1ncc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(Cl)c(F)c3)C2O)cc1Br
• InChI: InChI=1S/C20H18BrClF2N4O4S/c21-10-3-9(5-27-14(10)4-25)33-20-19(31)17(18(30)15(7-29)32-20)28-6-13(26)8-1-11(23)16(22)12(24)2-8/h1-3,5-6,15,17-20,28-31H,7,26H2/b13-6-
• InChIKey: MVBWUGRWKNUHOC-MLPAPPSSSA-N
• XLogP: 2.09
• TPSA: 144.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The IUPAC name of 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile (CID 145440214) is 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile is N#Cc1ncc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(Cl)c(F)c3)C2O)cc1Br.

What is the InChIKey of 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The InChIKey is MVBWUGRWKNUHOC-MLPAPPSSSA-N. The full InChI is InChI=1S/C20H18BrClF2N4O4S/c21-10-3-9(5-27-14(10)4-25)33-20-19(31)17(18(30)15(7-29)32-20)28-6-13(26)8-1-11(23)16(22)12(24)2-8/h1-3,5-6,15,17-20,28-31H,7,26H2/b13-6-.

What are the key properties of 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile has a molecular weight of 563.81 g/mol, XLogP of 2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile is sourced from PubChem (CID 145440214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).