3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

C20H16ClF2N5O4S — CID 122468088

IUPAC3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C20H16ClF2N5O4S/c21-11-4-10(6-25-14(11)5-24)33-20-19(31)17(18(30)16(8-29)32-20)28-7-15(26-27-28)9-1-2-12(22)13(23)3-9/h1-4,6-7,16-20,29-31H,8H2/t16?,17-,18-,19?,20+/m0/s1
InChIKeySHRZQWOHLHXBML-YODPDHEQSA-N
MW495.90 g/mol
LogP1.92
Rot. Bonds5

About 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 122468088) has the molecular formula C20H16ClF2N5O4S and a molecular weight of 495.90 g/mol. Its IUPAC name is 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
PubChem CID122468088
Molecular FormulaC20H16ClF2N5O4S
Molecular Weight495.90 g/mol
Exact Mass495.06
IUPAC Name3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C20H16ClF2N5O4S/c21-11-4-10(6-25-14(11)5-24)33-20-19(31)17(18(30)16(8-29)32-20)28-7-15(26-27-28)9-1-2-12(22)13(23)3-9/h1-4,6-7,16-20,29-31H,8H2/t16?,17-,18-,19?,20+/m0/s1
InChIKeySHRZQWOHLHXBML-YODPDHEQSA-N
XLogP1.92
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-chloro-5-[(2R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 146778813
5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 122468081
(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
3-chloro-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122468005
5-bromo-3-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 158167658
4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
CID 166951187
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 148827212
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
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443457

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 122468088) is 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl.
What is the InChIKey of 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is SHRZQWOHLHXBML-YODPDHEQSA-N. The full InChI is InChI=1S/C20H16ClF2N5O4S/c21-11-4-10(6-25-14(11)5-24)33-20-19(31)17(18(30)16(8-29)32-20)28-7-15(26-27-28)9-1-2-12(22)13(23)3-9/h1-4,6-7,16-20,29-31H,8H2/t16?,17-,18-,19?,20+/m0/s1.
What are the key properties of 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 495.90 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 122468088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).