3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol

C33H48FN7O5SSi — CID 166071419

IUPAC3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(S(=O)(=O)N2CCC3(CC2)COCCN3CCCO)nc1Nc1c(-c2ccnc(F)c2)ccc2c1CCC2
InChIInChI=1S/C33H48FN7O5SSi/c1-48(2,3)21-20-46-24-41-31(36-30-27-7-4-6-25(27)8-9-28(30)26-10-13-35-29(34)22-26)37-32(38-41)47(43,44)40-15-11-33(12-16-40)23-45-19-17-39(33)14-5-18-42/h8-10,13,22,42H,4-7,11-12,14-21,23-24H2,1-3H3,(H,36,37,38)
InChIKeyHBXVPIWDAUSWAD-UHFFFAOYSA-N
MW701.94 g/mol
LogP4.26
Rot. Bonds13

About 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol

3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol (PubChem CID 166071419) has the molecular formula C33H48FN7O5SSi and a molecular weight of 701.94 g/mol. Its IUPAC name is 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol
PubChem CID166071419
Molecular FormulaC33H48FN7O5SSi
Molecular Weight701.94 g/mol
Exact Mass701.32
IUPAC Name3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(S(=O)(=O)N2CCC3(CC2)COCCN3CCCO)nc1Nc1c(-c2ccnc(F)c2)ccc2c1CCC2
InChIInChI=1S/C33H48FN7O5SSi/c1-48(2,3)21-20-46-24-41-31(36-30-27-7-4-6-25(27)8-9-28(30)26-10-13-35-29(34)22-26)37-32(38-41)47(43,44)40-15-11-33(12-16-40)23-45-19-17-39(33)14-5-18-42/h8-10,13,22,42H,4-7,11-12,14-21,23-24H2,1-3H3,(H,36,37,38)
InChIKeyHBXVPIWDAUSWAD-UHFFFAOYSA-N
XLogP4.26
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol with MolForge

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Related Compounds

N-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153356927
5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 166071440
3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid
CID 175339965
5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 162462252
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153357076
cyclopentanol;1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-ol;5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 159760993
5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine;methoxymethylcyclopentane
CID 160825439
methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate
CID 161436995
3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 90391052
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040699
2-[[3-(3-chlorophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 175867784
1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600876

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol?
The IUPAC name of 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol (CID 166071419) is 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol.
What is the SMILES notation for 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol?
The canonical SMILES for 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol is C[Si](C)(C)CCOCn1nc(S(=O)(=O)N2CCC3(CC2)COCCN3CCCO)nc1Nc1c(-c2ccnc(F)c2)ccc2c1CCC2.
What is the InChIKey of 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol?
The InChIKey is HBXVPIWDAUSWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN7O5SSi/c1-48(2,3)21-20-46-24-41-31(36-30-27-7-4-6-25(27)8-9-28(30)26-10-13-35-29(34)22-26)37-32(38-41)47(43,44)40-15-11-33(12-16-40)23-45-19-17-39(33)14-5-18-42/h8-10,13,22,42H,4-7,11-12,14-21,23-24H2,1-3H3,(H,36,37,38).
What are the key properties of 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol?
3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol has a molecular weight of 701.94 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]propan-1-ol is sourced from PubChem (CID 166071419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).