(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C27H34F3N5O5 — CID 163238364

IUPAC(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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]1CC1=NOC2(CCC(NC3CC3)CC2)C1
InChIInChI=1S/C27H34F3N5O5/c1-38-26-21(10-17-11-27(40-33-17)6-4-16(5-7-27)31-15-2-3-15)39-22(13-36)25(37)24(26)35-12-20(32-34-35)14-8-18(28)23(30)19(29)9-14/h8-9,12,15-16,21-22,24-26,31,36-37H,2-7,10-11,13H2,1H3/t16?,21-,22-,24+,25+,26+,27?/m1/s1
InChIKeyICLVGBYTFAWGOV-XJGQCGLHSA-N
MW565.59 g/mol
LogP2.64
Rot. Bonds8

About (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238364) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID163238364
Molecular FormulaC27H34F3N5O5
Molecular Weight565.59 g/mol
Exact Mass565.25
IUPAC Name(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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]1CC1=NOC2(CCC(NC3CC3)CC2)C1
InChIInChI=1S/C27H34F3N5O5/c1-38-26-21(10-17-11-27(40-33-17)6-4-16(5-7-27)31-15-2-3-15)39-22(13-36)25(37)24(26)35-12-20(32-34-35)14-8-18(28)23(30)19(29)9-14/h8-9,12,15-16,21-22,24-26,31,36-37H,2-7,10-11,13H2,1H3/t16?,21-,22-,24+,25+,26+,27?/m1/s1
InChIKeyICLVGBYTFAWGOV-XJGQCGLHSA-N
XLogP2.64
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 52.64
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,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.18
CID 163238359
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 1.73
CID 163238367
US20230295182, Example 2.01
CID 163238368
US20230295182, Example 3.02
CID 163238369
US20230295182, Example 2.17
CID 163238370
US20230295182, Example 2.30
CID 163238371
US20230295182, Example 1.35
CID 163238373
US20230295182, Example 1.03
CID 163238376
US20230295182, Example 2.25
CID 163238380
US20230295182, Example 4.04
CID 163238382

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238364) is (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-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]1CC1=NOC2(CCC(NC3CC3)CC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is ICLVGBYTFAWGOV-XJGQCGLHSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-38-26-21(10-17-11-27(40-33-17)6-4-16(5-7-27)31-15-2-3-15)39-22(13-36)25(37)24(26)35-12-20(32-34-35)14-8-18(28)23(30)19(29)9-14/h8-9,12,15-16,21-22,24-26,31,36-37H,2-7,10-11,13H2,1H3/t16?,21-,22-,24+,25+,26+,27?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 565.59 g/mol, XLogP of 2.64, 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,6R)-6-[[8-(cyclopropylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).