(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C31H33F2N3O8S — CID 170928653

IUPAC(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2ccc(-c3cccc(F)c3)c2)[C@H]1O
InChIInChI=1S/C31H33F2N3O8S/c32-20-5-1-3-16(9-20)18-7-8-35(12-18)24-26(39)22(14-37)43-30(28(24)41)45-31-29(42)25(27(40)23(15-38)44-31)36-13-19(11-34-36)17-4-2-6-21(33)10-17/h1-13,22-31,37-42H,14-15H2/t22?,23-,24+,25?,26+,27?,28?,29-,30+,31+/m1/s1
InChIKeyQCDTYQPPAFDFKH-NECZFQSXSA-N
MW645.68 g/mol
LogP1.69
Rot. Bonds8

About (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 170928653) has the molecular formula C31H33F2N3O8S and a molecular weight of 645.68 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID170928653
Molecular FormulaC31H33F2N3O8S
Molecular Weight645.68 g/mol
Exact Mass645.20
IUPAC Name(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2ccc(-c3cccc(F)c3)c2)[C@H]1O
InChIInChI=1S/C31H33F2N3O8S/c32-20-5-1-3-16(9-20)18-7-8-35(12-18)24-26(39)22(14-37)43-30(28(24)41)45-31-29(42)25(27(40)23(15-38)44-31)36-13-19(11-34-36)17-4-2-6-21(33)10-17/h1-13,22-31,37-42H,14-15H2/t22?,23-,24+,25?,26+,27?,28?,29-,30+,31+/m1/s1
InChIKeyQCDTYQPPAFDFKH-NECZFQSXSA-N
XLogP1.69
TPSA162.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145363367
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
4-[1-[(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 170928647
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 153447825
5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 175229596
3,4-difluoro-N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 146408010
3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 142471997

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 170928653) is (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cccc(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2ccc(-c3cccc(F)c3)c2)[C@H]1O.
What is the InChIKey of (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is QCDTYQPPAFDFKH-NECZFQSXSA-N. The full InChI is InChI=1S/C31H33F2N3O8S/c32-20-5-1-3-16(9-20)18-7-8-35(12-18)24-26(39)22(14-37)43-30(28(24)41)45-31-29(42)25(27(40)23(15-38)44-31)36-13-19(11-34-36)17-4-2-6-21(33)10-17/h1-13,22-31,37-42H,14-15H2/t22?,23-,24+,25?,26+,27?,28?,29-,30+,31+/m1/s1.
What are the key properties of (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 645.68 g/mol, XLogP of 1.69, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[(2S,3R,6R)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[3-(3-fluorophenyl)pyrrol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 170928653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).