2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile

C19H22F3N7O3S — CID 154826450

IUPAC2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCC(Nc2ncc(C#N)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C19H22F3N7O3S/c1-11(26-14-8-25-28-17(31)16(14)19(20,21)22)10-32-5-3-15(30)29-4-2-12(9-29)27-18-24-7-13(6-23)33-18/h7-8,11-12,16H,2-5,9-10H2,1H3,(H,24,27)(H,28,31)/b26-14+/t11-,12?,16?/m0/s1
InChIKeyFLIDSMCVWJRYMB-DTIFELAUSA-N
MW485.49 g/mol
LogP1.56
Rot. Bonds8

About 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 154826450) has the molecular formula C19H22F3N7O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID154826450
Molecular FormulaC19H22F3N7O3S
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCC(Nc2ncc(C#N)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C19H22F3N7O3S/c1-11(26-14-8-25-28-17(31)16(14)19(20,21)22)10-32-5-3-15(30)29-4-2-12(9-29)27-18-24-7-13(6-23)33-18/h7-8,11-12,16H,2-5,9-10H2,1H3,(H,24,27)(H,28,31)/b26-14+/t11-,12?,16?/m0/s1
InChIKeyFLIDSMCVWJRYMB-DTIFELAUSA-N
XLogP1.56
TPSA132.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile (CID 154826450) is 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile is C[C@@H](COCCC(=O)N1CCC(Nc2ncc(C#N)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F.
What is the InChIKey of 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is FLIDSMCVWJRYMB-DTIFELAUSA-N. The full InChI is InChI=1S/C19H22F3N7O3S/c1-11(26-14-8-25-28-17(31)16(14)19(20,21)22)10-32-5-3-15(30)29-4-2-12(9-29)27-18-24-7-13(6-23)33-18/h7-8,11-12,16H,2-5,9-10H2,1H3,(H,24,27)(H,28,31)/b26-14+/t11-,12?,16?/m0/s1.
What are the key properties of 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 485.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).