5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile

C22H17ClF5N5O4S — CID 162700098

IUPAC5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cnc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C22H17ClF5N5O4S/c1-36-19-17(33-7-14(31-32-33)9-3-12(24)16(23)13(25)4-9)18(35)15(8-34)37-21(19)38-11-2-10(5-29)20(30-6-11)22(26,27)28/h2-4,6-7,15,17-19,21,34-35H,8H2,1H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyMRVGNYDIOGTJBS-YXRUOGEQSA-N
MW577.92 g/mol
LogP3.59
Rot. Bonds6

About 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile

5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 162700098) has the molecular formula C22H17ClF5N5O4S and a molecular weight of 577.92 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID162700098
Molecular FormulaC22H17ClF5N5O4S
Molecular Weight577.92 g/mol
Exact Mass577.06
IUPAC Name5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cnc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C22H17ClF5N5O4S/c1-36-19-17(33-7-14(31-32-33)9-3-12(24)16(23)13(25)4-9)18(35)15(8-34)37-21(19)38-11-2-10(5-29)20(30-6-11)22(26,27)28/h2-4,6-7,15,17-19,21,34-35H,8H2,1H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyMRVGNYDIOGTJBS-YXRUOGEQSA-N
XLogP3.59
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 162700098) is 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cnc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MRVGNYDIOGTJBS-YXRUOGEQSA-N. The full InChI is InChI=1S/C22H17ClF5N5O4S/c1-36-19-17(33-7-14(31-32-33)9-3-12(24)16(23)13(25)4-9)18(35)15(8-34)37-21(19)38-11-2-10(5-29)20(30-6-11)22(26,27)28/h2-4,6-7,15,17-19,21,34-35H,8H2,1H3/t15-,17+,18+,19-,21-/m1/s1.
What are the key properties of 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile?
5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 577.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 162700098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).