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

C29H30F6N6O4 — CID 167192629

IUPAC4-[[(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
SMILESO=C(CCOC[C@H](Cc1ccccc1)Nc1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1
InChIInChI=1S/C29H30F6N6O4/c30-28(31,32)19-13-23-26(36-14-19)41-9-8-40(16-21(41)6-11-45-23)24(42)7-10-44-17-20(12-18-4-2-1-3-5-18)38-22-15-37-39-27(43)25(22)29(33,34)35/h1-5,13-15,20-21H,6-12,16-17H2,(H2,38,39,43)/t20-,21?/m0/s1
InChIKeyQTXHIUGHEZBOJR-BGERDNNASA-N
MW640.59 g/mol
LogP4.13
Rot. Bonds9

About 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

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 (PubChem CID 167192629) has the molecular formula C29H30F6N6O4 and a molecular weight of 640.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID167192629
Molecular FormulaC29H30F6N6O4
Molecular Weight640.59 g/mol
Exact Mass640.22
IUPAC Name4-[[(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
SMILESO=C(CCOC[C@H](Cc1ccccc1)Nc1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1
InChIInChI=1S/C29H30F6N6O4/c30-28(31,32)19-13-23-26(36-14-19)41-9-8-40(16-21(41)6-11-45-23)24(42)7-10-44-17-20(12-18-4-2-1-3-5-18)38-22-15-37-39-27(43)25(22)29(33,34)35/h1-5,13-15,20-21H,6-12,16-17H2,(H2,38,39,43)/t20-,21?/m0/s1
InChIKeyQTXHIUGHEZBOJR-BGERDNNASA-N
XLogP4.13
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(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-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-[[(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-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-[[(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
CID 174028457
CID 174028457
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCOC[C@H](Cc1ccccc1)Nc1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1.
What is the InChIKey of 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?
The InChIKey is QTXHIUGHEZBOJR-BGERDNNASA-N. The full InChI is InChI=1S/C29H30F6N6O4/c30-28(31,32)19-13-23-26(36-14-19)41-9-8-40(16-21(41)6-11-45-23)24(42)7-10-44-17-20(12-18-4-2-1-3-5-18)38-22-15-37-39-27(43)25(22)29(33,34)35/h1-5,13-15,20-21H,6-12,16-17H2,(H2,38,39,43)/t20-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167192629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).