CID 174157246

C23H24F6N7O4Si — CID 174157246

IUPAC—
SMILESCN1C(=O)[C@H]2CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C23H24F6N7O4Si/c1-21(41,32-13-9-31-33-19(38)17(13)23(27,28)29)11-40-6-3-16(37)35-4-5-36-15(10-35)20(39)34(2)14-7-12(22(24,25)26)8-30-18(14)36/h7-9,15H,3-6,10-11H2,1-2H3,(H2,32,33,38)/t15-,21+/m1/s1
InChIKeyAYQHLXZZUFGFSJ-VFNWGFHPSA-N
MW604.56 g/mol
LogP1.60
Rot. Bonds7

About CID 174157246

CID 174157246 (PubChem CID 174157246) has the molecular formula C23H24F6N7O4Si and a molecular weight of 604.56 g/mol.

Molecular Properties

Compound NameCID 174157246
PubChem CID174157246
Molecular FormulaC23H24F6N7O4Si
Molecular Weight604.56 g/mol
Exact Mass604.16
IUPAC Name—
SMILESCN1C(=O)[C@H]2CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C23H24F6N7O4Si/c1-21(41,32-13-9-31-33-19(38)17(13)23(27,28)29)11-40-6-3-16(37)35-4-5-36-15(10-35)20(39)34(2)14-7-12(22(24,25)26)8-30-18(14)36/h7-9,15H,3-6,10-11H2,1-2H3,(H2,32,33,38)/t15-,21+/m1/s1
InChIKeyAYQHLXZZUFGFSJ-VFNWGFHPSA-N
XLogP1.60
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-[8-methyl-9-sulfanylidene-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192689
(10R)-8-[(2S)-2-methylbutyl]-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 166082691
CID 174157244
CID 174157244
1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
CID 166082598
(10R)-8-methyl-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 164854767
(10S)-4-methoxy-8-methyl-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 164854777
4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166082660
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855
(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173559
4-[[(2S)-1-[3-oxo-3-[(11S)-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170428633
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
4-[[(2S)-1-[3-[9-cyclopropyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450659

Frequently Asked Questions

What is the IUPAC name of CID 174157246?
The IUPAC name of CID 174157246 (CID 174157246) is not available.
What is the SMILES notation for CID 174157246?
The canonical SMILES for CID 174157246 is CN1C(=O)[C@H]2CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21.
What is the InChIKey of CID 174157246?
The InChIKey is AYQHLXZZUFGFSJ-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H24F6N7O4Si/c1-21(41,32-13-9-31-33-19(38)17(13)23(27,28)29)11-40-6-3-16(37)35-4-5-36-15(10-35)20(39)34(2)14-7-12(22(24,25)26)8-30-18(14)36/h7-9,15H,3-6,10-11H2,1-2H3,(H2,32,33,38)/t15-,21+/m1/s1.
What are the key properties of CID 174157246?
CID 174157246 has a molecular weight of 604.56 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174157246 is sourced from PubChem (CID 174157246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).