6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile

C22H22F3N5O4 — CID 154826386

IUPAC6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CC=C(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-14(34-18-12-28-29-21(32)20(18)22(23,24)25)13-33-9-6-19(31)30-7-4-16(5-8-30)17-3-2-15(10-26)11-27-17/h2-4,11-12,14,20H,5-9,13H2,1H3/t14-,20?/m0/s1
InChIKeyMQPKQDAQNNAJNB-PVCZSOGJSA-N
MW477.44 g/mol
LogP3.39
Rot. Bonds8

About 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile

6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (PubChem CID 154826386) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
PubChem CID154826386
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CC=C(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-14(34-18-12-28-29-21(32)20(18)22(23,24)25)13-33-9-6-19(31)30-7-4-16(5-8-30)17-3-2-15(10-26)11-27-17/h2-4,11-12,14,20H,5-9,13H2,1H3/t14-,20?/m0/s1
InChIKeyMQPKQDAQNNAJNB-PVCZSOGJSA-N
XLogP3.39
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (CID 154826386) is 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is C[C@@H](COCCC(=O)N1CC=C(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The InChIKey is MQPKQDAQNNAJNB-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-14(34-18-12-28-29-21(32)20(18)22(23,24)25)13-33-9-6-19(31)30-7-4-16(5-8-30)17-3-2-15(10-26)11-27-17/h2-4,11-12,14,20H,5-9,13H2,1H3/t14-,20?/m0/s1.
What are the key properties of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile has a molecular weight of 477.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).