(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C24H21F3N8O4 — CID 138517016

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCn1ncc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc21
InChIInChI=1S/C24H21F3N8O4/c1-33-17-6-13(3-2-11(17)7-29-33)34-10-28-31-24(34)23-22(38)20(21(37)18(9-36)39-23)35-8-16(30-32-35)12-4-14(25)19(27)15(26)5-12/h2-8,10,18,20-23,36-38H,9H2,1H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyDPLAJKYCDGJNDW-YDXQKAQTSA-N
MW542.48 g/mol
LogP1.23
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138517016) has the molecular formula C24H21F3N8O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138517016
Molecular FormulaC24H21F3N8O4
Molecular Weight542.48 g/mol
Exact Mass542.16
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCn1ncc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc21
InChIInChI=1S/C24H21F3N8O4/c1-33-17-6-13(3-2-11(17)7-29-33)34-10-28-31-24(34)23-22(38)20(21(37)18(9-36)39-23)35-8-16(30-32-35)12-4-14(25)19(27)15(26)5-12/h2-8,10,18,20-23,36-38H,9H2,1H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyDPLAJKYCDGJNDW-YDXQKAQTSA-N
XLogP1.23
TPSA149.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

US11267811, Example 311
CID 138516679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(4-(trifluoromethyl)phenylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44430203
N-Methyl-2-(4-phenyl-1H-1,2,3-triazol-1-yl)adenosine
CID 16094564
2-Hydroxymethyl-5-[6-methylamino-2-(4-quinolin-2-yl-pyrazol-1-yl)-purin-9-yl]-tetrahydro-furan-3,4-diol
CID 44396444
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(quinazolin-2-ylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44430235
(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155549597
(2S,3R,4R,5R,6R)-2-[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 168279129
US11267811, Example 161
CID 138516463
US11267811, Example 36
CID 138516466
US11267811, Example 160
CID 138516467
US11267811, Example 111
CID 138516493
US11267811, Example 80
CID 138516502

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138517016) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cn1ncc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc21.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is DPLAJKYCDGJNDW-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H21F3N8O4/c1-33-17-6-13(3-2-11(17)7-29-33)34-10-28-31-24(34)23-22(38)20(21(37)18(9-36)39-23)35-8-16(30-32-35)12-4-14(25)19(27)15(26)5-12/h2-8,10,18,20-23,36-38H,9H2,1H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 542.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methylindazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138517016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).