(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

C22H24F6N8O4 — CID 164854767

IUPAC(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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)nc3N(C)C(=O)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H24F6N8O4/c1-11(31-12-7-30-33-19(38)16(12)22(26,27)28)10-40-6-3-15(37)35-4-5-36-13(9-35)20(39)34(2)18-17(36)29-8-14(32-18)21(23,24)25/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,31,33,38)/t11-,13+/m0/s1
InChIKeyYREGNMFTOYALNW-WCQYABFASA-N
MW578.47 g/mol
LogP1.50
Rot. Bonds7

About (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

(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 (PubChem CID 164854767) has the molecular formula C22H24F6N8O4 and a molecular weight of 578.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164854767
Molecular FormulaC22H24F6N8O4
Molecular Weight578.47 g/mol
Exact Mass578.18
IUPAC Name(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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)nc3N(C)C(=O)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H24F6N8O4/c1-11(31-12-7-30-33-19(38)16(12)22(26,27)28)10-40-6-3-15(37)35-4-5-36-13(9-35)20(39)34(2)18-17(36)29-8-14(32-18)21(23,24)25/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,31,33,38)/t11-,13+/m0/s1
InChIKeyYREGNMFTOYALNW-WCQYABFASA-N
XLogP1.50
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-[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-[(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-[[(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
(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
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
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-[[(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-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
CID 174157246
CID 174157246
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)nc3N(C)C(=O)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YREGNMFTOYALNW-WCQYABFASA-N. The full InChI is InChI=1S/C22H24F6N8O4/c1-11(31-12-7-30-33-19(38)16(12)22(26,27)28)10-40-6-3-15(37)35-4-5-36-13(9-35)20(39)34(2)18-17(36)29-8-14(32-18)21(23,24)25/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,31,33,38)/t11-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.47 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164854767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).