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

C22H20ClF2N5O4S — CID 162700036

IUPAC3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-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]1Sc1cc(C)cnc1C#N
InChIInChI=1S/C22H20ClF2N5O4S/c1-10-3-17(14(6-26)27-7-10)35-22-21(33-2)19(20(32)16(9-31)34-22)30-8-15(28-29-30)11-4-12(24)18(23)13(25)5-11/h3-5,7-8,16,19-22,31-32H,9H2,1-2H3/t16-,19+,20+,21-,22-/m1/s1
InChIKeyRQXUTOIZNUSBSF-WIXLDOGYSA-N
MW523.95 g/mol
LogP2.88
Rot. Bonds6

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

3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile (PubChem CID 162700036) has the molecular formula C22H20ClF2N5O4S and a molecular weight of 523.95 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile
PubChem CID162700036
Molecular FormulaC22H20ClF2N5O4S
Molecular Weight523.95 g/mol
Exact Mass523.09
IUPAC Name3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-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]1Sc1cc(C)cnc1C#N
InChIInChI=1S/C22H20ClF2N5O4S/c1-10-3-17(14(6-26)27-7-10)35-22-21(33-2)19(20(32)16(9-31)34-22)30-8-15(28-29-30)11-4-12(24)18(23)13(25)5-11/h3-5,7-8,16,19-22,31-32H,9H2,1-2H3/t16-,19+,20+,21-,22-/m1/s1
InChIKeyRQXUTOIZNUSBSF-WIXLDOGYSA-N
XLogP2.88
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 52.88
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 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile?
The IUPAC name of 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile (CID 162700036) is 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-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]1Sc1cc(C)cnc1C#N.
What is the InChIKey of 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile?
The InChIKey is RQXUTOIZNUSBSF-WIXLDOGYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4S/c1-10-3-17(14(6-26)27-7-10)35-22-21(33-2)19(20(32)16(9-31)34-22)30-8-15(28-29-30)11-4-12(24)18(23)13(25)5-11/h3-5,7-8,16,19-22,31-32H,9H2,1-2H3/t16-,19+,20+,21-,22-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile?
3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile has a molecular weight of 523.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 162700036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).