(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol

C22H25ClF2N6O5 — CID 164913768

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(C)COC2)nn1
InChIInChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1
InChIKeyWMFONDPCPKDUFU-QANQIFJLSA-N
MW526.93 g/mol
LogP1.13
Rot. Bonds7

About (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol (PubChem CID 164913768) has the molecular formula C22H25ClF2N6O5 and a molecular weight of 526.93 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol
PubChem CID164913768
Molecular FormulaC22H25ClF2N6O5
Molecular Weight526.93 g/mol
Exact Mass526.15
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(C)COC2)nn1
InChIInChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1
InChIKeyWMFONDPCPKDUFU-QANQIFJLSA-N
XLogP1.13
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
US11267811, Example 2
CID 138516478
(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
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608
US11267811, Example 3
CID 138516470
US11267811, Example 7
CID 138516471
US11267811, Example 13
CID 138517020
US10774102, Example 85
CID 140821011
US10774102, Example 81
CID 140821041
US11377464, Example 85
CID 155657378
US11377464, Example 81
CID 155657387

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol (CID 164913768) is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(C)COC2)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol?
The InChIKey is WMFONDPCPKDUFU-QANQIFJLSA-N. The full InChI is InChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol has a molecular weight of 526.93 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)triazol-4-yl]methyl]oxan-3-ol is sourced from PubChem (CID 164913768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).