(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C20H19ClF2N4O4S — CID 153438784

IUPAC(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1c(F)cc(-c2cn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C20H19ClF2N4O4S/c1-9-13(22)2-10(3-14(9)23)15-7-27(26-25-15)17-18(29)16(8-28)31-20(19(17)30)32-12-4-11(21)5-24-6-12/h2-7,16-20,28-30H,8H2,1H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyYTBMQBXCOANZJS-YODPDHEQSA-N
MW484.91 g/mol
LogP2.35
Rot. Bonds5

About (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 153438784) has the molecular formula C20H19ClF2N4O4S and a molecular weight of 484.91 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID153438784
Molecular FormulaC20H19ClF2N4O4S
Molecular Weight484.91 g/mol
Exact Mass484.08
IUPAC Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1c(F)cc(-c2cn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C20H19ClF2N4O4S/c1-9-13(22)2-10(3-14(9)23)15-7-27(26-25-15)17-18(29)16(8-28)31-20(19(17)30)32-12-4-11(21)5-24-6-12/h2-7,16-20,28-30H,8H2,1H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyYTBMQBXCOANZJS-YODPDHEQSA-N
XLogP2.35
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

Selvigaltin
CID 122443488
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797788
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
US10774102, Example 28
CID 122467992
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 47
CID 122467996

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 153438784) is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1c(F)cc(-c2cn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F.
What is the InChIKey of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is YTBMQBXCOANZJS-YODPDHEQSA-N. The full InChI is InChI=1S/C20H19ClF2N4O4S/c1-9-13(22)2-10(3-14(9)23)15-7-27(26-25-15)17-18(29)16(8-28)31-20(19(17)30)32-12-4-11(21)5-24-6-12/h2-7,16-20,28-30H,8H2,1H3/t16?,17-,18-,19?,20+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 484.91 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 153438784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).