(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C28H30ClF5N4O5S — CID 156636800

IUPAC(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H](c1nccc(Cl)c1C)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C28H30ClF5N4O5S/c1-13-15(29)3-8-35-21(13)25(27(41)4-6-28(33,34)7-5-27)44-26-24(42-2)22(23(40)19(12-39)43-26)38-11-18(36-37-38)14-9-16(30)20(32)17(31)10-14/h3,8-11,19,22-26,39-41H,4-7,12H2,1-2H3/t19-,22+,23+,24-,25+,26+/m1/s1
InChIKeyISRCOHFBDUXZHC-POVLJSHTSA-N
MW665.08 g/mol
LogP4.77
Rot. Bonds8

About (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 156636800) has the molecular formula C28H30ClF5N4O5S and a molecular weight of 665.08 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID156636800
Molecular FormulaC28H30ClF5N4O5S
Molecular Weight665.08 g/mol
Exact Mass664.15
IUPAC Name(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H](c1nccc(Cl)c1C)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C28H30ClF5N4O5S/c1-13-15(29)3-8-35-21(13)25(27(41)4-6-28(33,34)7-5-27)44-26-24(42-2)22(23(40)19(12-39)43-26)38-11-18(36-37-38)14-9-16(30)20(32)17(31)10-14/h3,8-11,19,22-26,39-41H,4-7,12H2,1-2H3/t19-,22+,23+,24-,25+,26+/m1/s1
InChIKeyISRCOHFBDUXZHC-POVLJSHTSA-N
XLogP4.77
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.08
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 156636800) is (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H](c1nccc(Cl)c1C)C1(O)CCC(F)(F)CC1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is ISRCOHFBDUXZHC-POVLJSHTSA-N. The full InChI is InChI=1S/C28H30ClF5N4O5S/c1-13-15(29)3-8-35-21(13)25(27(41)4-6-28(33,34)7-5-27)44-26-24(42-2)22(23(40)19(12-39)43-26)38-11-18(36-37-38)14-9-16(30)20(32)17(31)10-14/h3,8-11,19,22-26,39-41H,4-7,12H2,1-2H3/t19-,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 665.08 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 156636800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).