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

C23H27F6N7O3 — CID 170428633

IUPAC4-[[(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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,30H,2-7,11-12H2,1H3,(H2,33,34,38)/t13-,15-/m0/s1
InChIKeyDIXCMADKDXTCTF-ZFWWWQNUSA-N
MW563.50 g/mol
LogP2.94
Rot. Bonds7

About 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

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 (PubChem CID 170428633) has the molecular formula C23H27F6N7O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID170428633
Molecular FormulaC23H27F6N7O3
Molecular Weight563.50 g/mol
Exact Mass563.21
IUPAC Name4-[[(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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,30H,2-7,11-12H2,1H3,(H2,33,34,38)/t13-,15-/m0/s1
InChIKeyDIXCMADKDXTCTF-ZFWWWQNUSA-N
XLogP2.94
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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-[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
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-[(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-[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
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
(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
4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219249
4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450681
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DIXCMADKDXTCTF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,30H,2-7,11-12H2,1H3,(H2,33,34,38)/t13-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170428633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).