CID 174089736

C35H41F3N3O4Si — CID 174089736

IUPAC—
SMILESCc1cc(=O)n([C@H](C(=O)CC[C@@H](CC(=O)O)c2cc(-c3c(C)cccc3C)cc(F)c2F)C([Si])C(C)C)nc1CCN1CC(F)C1
InChIInChI=1S/C35H41F3N3O4Si/c1-19(2)35(46)34(41-30(43)13-22(5)28(39-41)11-12-40-17-25(36)18-40)29(42)10-9-23(16-31(44)45)26-14-24(15-27(37)33(26)38)32-20(3)7-6-8-21(32)4/h6-8,13-15,19,23,25,34-35H,9-12,16-18H2,1-5H3,(H,44,45)/t23-,34+,35?/m0/s1
InChIKeyHXSLXLSUKYSNHW-CMBMJQNSSA-N
MW652.81 g/mol
LogP6.07
Rot. Bonds14

About CID 174089736

CID 174089736 (PubChem CID 174089736) has the molecular formula C35H41F3N3O4Si and a molecular weight of 652.81 g/mol.

Molecular Properties

Compound NameCID 174089736
PubChem CID174089736
Molecular FormulaC35H41F3N3O4Si
Molecular Weight652.81 g/mol
Exact Mass652.28
IUPAC Name—
SMILESCc1cc(=O)n([C@H](C(=O)CC[C@@H](CC(=O)O)c2cc(-c3c(C)cccc3C)cc(F)c2F)C([Si])C(C)C)nc1CCN1CC(F)C1
InChIInChI=1S/C35H41F3N3O4Si/c1-19(2)35(46)34(41-30(43)13-22(5)28(39-41)11-12-40-17-25(36)18-40)29(42)10-9-23(16-31(44)45)26-14-24(15-27(37)33(26)38)32-20(3)7-6-8-21(32)4/h6-8,13-15,19,23,25,34-35H,9-12,16-18H2,1-5H3,(H,44,45)/t23-,34+,35?/m0/s1
InChIKeyHXSLXLSUKYSNHW-CMBMJQNSSA-N
XLogP6.07
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
CID 170027918
(3S)-3-[[(2S)-3-cyclopropyl-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]propanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
CID 170025615
ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate
CID 170026989
ethyl (3S,7S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-7-[3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoate
CID 170028013
(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid
CID 168984540
(3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid
CID 160761611
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 159409330
(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
CID 170025788
3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 175440575
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid
CID 175920223
(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid
CID 170028963
3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579639

Frequently Asked Questions

What is the IUPAC name of CID 174089736?
The IUPAC name of CID 174089736 (CID 174089736) is not available.
What is the SMILES notation for CID 174089736?
The canonical SMILES for CID 174089736 is Cc1cc(=O)n([C@H](C(=O)CC[C@@H](CC(=O)O)c2cc(-c3c(C)cccc3C)cc(F)c2F)C([Si])C(C)C)nc1CCN1CC(F)C1.
What is the InChIKey of CID 174089736?
The InChIKey is HXSLXLSUKYSNHW-CMBMJQNSSA-N. The full InChI is InChI=1S/C35H41F3N3O4Si/c1-19(2)35(46)34(41-30(43)13-22(5)28(39-41)11-12-40-17-25(36)18-40)29(42)10-9-23(16-31(44)45)26-14-24(15-27(37)33(26)38)32-20(3)7-6-8-21(32)4/h6-8,13-15,19,23,25,34-35H,9-12,16-18H2,1-5H3,(H,44,45)/t23-,34+,35?/m0/s1.
What are the key properties of CID 174089736?
CID 174089736 has a molecular weight of 652.81 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089736 is sourced from PubChem (CID 174089736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).