5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile

C21H18BrClFN5O4S — CID 162700101

About 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile

5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 162700101) has the molecular formula C21H18BrClFN5O4S and a molecular weight of 570.83 g/mol. Its IUPAC name is 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 162700101
• Molecular Formula: C21H18BrClFN5O4S
• Molecular Weight: 570.83 g/mol
• Exact Mass: 568.99
• IUPAC Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Br)cnc1C#N
• InChI: InChI=1S/C21H18BrClFN5O4S/c1-32-20-18(29-8-15(27-28-29)10-2-3-12(23)13(24)4-10)19(31)16(9-30)33-21(20)34-17-5-11(22)7-26-14(17)6-25/h2-5,7-8,16,18-21,30-31H,9H2,1H3/t16-,18+,19+,20-,21-/m1/s1
• InChIKey: BATRGPPVCSIFQV-OBJCFNGXSA-N
• XLogP: 3.19
• TPSA: 126.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.83
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile?

The IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 162700101) is 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile.

What is the SMILES notation for 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile?

The canonical SMILES for 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Br)cnc1C#N.

What is the InChIKey of 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile?

The InChIKey is BATRGPPVCSIFQV-OBJCFNGXSA-N. The full InChI is InChI=1S/C21H18BrClFN5O4S/c1-32-20-18(29-8-15(27-28-29)10-2-3-12(23)13(24)4-10)19(31)16(9-30)33-21(20)34-17-5-11(22)7-26-14(17)6-25/h2-5,7-8,16,18-21,30-31H,9H2,1H3/t16-,18+,19+,20-,21-/m1/s1.

What are the key properties of 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile?

5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 570.83 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 162700101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).