CID 174157244

C23H25F6N6O4Si — CID 174157244

IUPAC—
SMILESCc1c(C(F)(F)F)cnc2c1OC[C@H]1CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN21
InChIInChI=1S/C23H25F6N6O4Si/c1-12-14(22(24,25)26)7-30-19-18(12)39-10-13-9-34(4-5-35(13)19)16(36)3-6-38-11-21(2,40)32-15-8-31-33-20(37)17(15)23(27,28)29/h7-8,13H,3-6,9-11H2,1-2H3,(H2,32,33,37)/t13-,21+/m1/s1
InChIKeyBIWUJXYVYDWGDW-ASSNKEHSSA-N
MW591.57 g/mol
LogP2.32
Rot. Bonds7

About CID 174157244

CID 174157244 (PubChem CID 174157244) has the molecular formula C23H25F6N6O4Si and a molecular weight of 591.57 g/mol.

Molecular Properties

Compound NameCID 174157244
PubChem CID174157244
Molecular FormulaC23H25F6N6O4Si
Molecular Weight591.57 g/mol
Exact Mass591.16
IUPAC Name—
SMILESCc1c(C(F)(F)F)cnc2c1OC[C@H]1CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN21
InChIInChI=1S/C23H25F6N6O4Si/c1-12-14(22(24,25)26)7-30-19-18(12)39-10-13-9-34(4-5-35(13)19)16(36)3-6-38-11-21(2,40)32-15-8-31-33-20(37)17(15)23(27,28)29/h7-8,13H,3-6,9-11H2,1-2H3,(H2,32,33,37)/t13-,21+/m1/s1
InChIKeyBIWUJXYVYDWGDW-ASSNKEHSSA-N
XLogP2.32
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 52.32
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

CID 174157246
CID 174157246
4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192655
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
CID 174028457
CID 174028457
4-[[(2S)-1-[3-oxo-3-[(11R)-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192687
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-[(11R)-5-cyclopropyl-8-oxa-1,3,13-triazatricyclo[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 167192442
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-[1-[[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192578
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
4-[[(2S)-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]-3-phenylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192629
4-[[(2S)-1-[2-hydroxy-3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192754

Frequently Asked Questions

What is the IUPAC name of CID 174157244?
The IUPAC name of CID 174157244 (CID 174157244) is not available.
What is the SMILES notation for CID 174157244?
The canonical SMILES for CID 174157244 is Cc1c(C(F)(F)F)cnc2c1OC[C@H]1CN(C(=O)CCOC[C@](C)([Si])Nc3cn[nH]c(=O)c3C(F)(F)F)CCN21.
What is the InChIKey of CID 174157244?
The InChIKey is BIWUJXYVYDWGDW-ASSNKEHSSA-N. The full InChI is InChI=1S/C23H25F6N6O4Si/c1-12-14(22(24,25)26)7-30-19-18(12)39-10-13-9-34(4-5-35(13)19)16(36)3-6-38-11-21(2,40)32-15-8-31-33-20(37)17(15)23(27,28)29/h7-8,13H,3-6,9-11H2,1-2H3,(H2,32,33,37)/t13-,21+/m1/s1.
What are the key properties of CID 174157244?
CID 174157244 has a molecular weight of 591.57 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174157244 is sourced from PubChem (CID 174157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).