(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C25H33F2N5O4 — CID 163238382

IUPAC(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1C=NC2(CCCCC2)C1
InChIInChI=1S/C25H33F2N5O4/c1-15-6-7-16(21(27)20(15)26)17-10-32(30-29-17)22-23(34)19(12-33)36-18(24(22)35-2)11-31-13-25(28-14-31)8-4-3-5-9-25/h6-7,10,14,18-19,22-24,33-34H,3-5,8-9,11-13H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyCTOLXZVEAQKBIL-PGEXYDAJSA-N
MW505.57 g/mol
LogP2.26
Rot. Bonds6

About (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 163238382) has the molecular formula C25H33F2N5O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID163238382
Molecular FormulaC25H33F2N5O4
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Name(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1C=NC2(CCCCC2)C1
InChIInChI=1S/C25H33F2N5O4/c1-15-6-7-16(21(27)20(15)26)17-10-32(30-29-17)22-23(34)19(12-33)36-18(24(22)35-2)11-31-13-25(28-14-31)8-4-3-5-9-25/h6-7,10,14,18-19,22-24,33-34H,3-5,8-9,11-13H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyCTOLXZVEAQKBIL-PGEXYDAJSA-N
XLogP2.26
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
US11267811, Example 3
CID 138516470
US11267811, Example 17
CID 138516937
US11267811, Example 10
CID 156376700
US20230295182, Example 1.54
CID 163238358

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 163238382) is (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1C=NC2(CCCCC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is CTOLXZVEAQKBIL-PGEXYDAJSA-N. The full InChI is InChI=1S/C25H33F2N5O4/c1-15-6-7-16(21(27)20(15)26)17-10-32(30-29-17)22-23(34)19(12-33)36-18(24(22)35-2)11-31-13-25(28-14-31)8-4-3-5-9-25/h6-7,10,14,18-19,22-24,33-34H,3-5,8-9,11-13H2,1-2H3/t18-,19-,22+,23+,24+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 505.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(1,3-diazaspiro[4.5]dec-1-en-3-ylmethyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 163238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).