CID 174028457

C21H22F6N5O5Si — CID 174028457

IUPAC—
SMILESC[Si](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F6N5O5Si/c1-38(37-15-8-29-30-19(34)17(15)21(25,26)27)11-35-5-2-16(33)31-3-4-32-13(9-31)10-36-14-6-12(20(22,23)24)7-28-18(14)32/h6-8,13H,2-5,9-11H2,1H3,(H,30,34)/t13-/m0/s1
InChIKeyXRFFBKOJSNUBLB-ZDUSSCGKSA-N
MW566.51 g/mol
LogP2.26
Rot. Bonds7

About CID 174028457

CID 174028457 (PubChem CID 174028457) has the molecular formula C21H22F6N5O5Si and a molecular weight of 566.51 g/mol.

Molecular Properties

Compound NameCID 174028457
PubChem CID174028457
Molecular FormulaC21H22F6N5O5Si
Molecular Weight566.51 g/mol
Exact Mass566.13
IUPAC Name—
SMILESC[Si](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F6N5O5Si/c1-38(37-15-8-29-30-19(34)17(15)21(25,26)27)11-35-5-2-16(33)31-3-4-32-13(9-31)10-36-14-6-12(20(22,23)24)7-28-18(14)32/h6-8,13H,2-5,9-11H2,1H3,(H,30,34)/t13-/m0/s1
InChIKeyXRFFBKOJSNUBLB-ZDUSSCGKSA-N
XLogP2.26
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-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
4-[(2S)-1-methoxy-3-[3-oxo-3-[(11S)-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]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 177382563
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-[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-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
5-(difluoromethyl)-4-[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-ylamino]-1H-pyridazin-6-one
CID 167192320
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-[[(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-[(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-[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
CID 174157244
CID 174157244

Frequently Asked Questions

What is the IUPAC name of CID 174028457?
The IUPAC name of CID 174028457 (CID 174028457) is not available.
What is the SMILES notation for CID 174028457?
The canonical SMILES for CID 174028457 is C[Si](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of CID 174028457?
The InChIKey is XRFFBKOJSNUBLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F6N5O5Si/c1-38(37-15-8-29-30-19(34)17(15)21(25,26)27)11-35-5-2-16(33)31-3-4-32-13(9-31)10-36-14-6-12(20(22,23)24)7-28-18(14)32/h6-8,13H,2-5,9-11H2,1H3,(H,30,34)/t13-/m0/s1.
What are the key properties of CID 174028457?
CID 174028457 has a molecular weight of 566.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028457 is sourced from PubChem (CID 174028457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).