4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H22F6N6O3S — CID 146218401

IUPAC4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCC(Nc2ncc(C(F)(F)F)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H22F6N6O3S/c1-10(28-12-6-27-30-16(33)15(12)19(23,24)25)9-34-5-3-14(32)31-4-2-11(8-31)29-17-26-7-13(35-17)18(20,21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H,26,29)(H2,28,30,33)/t10-,11?/m0/s1
InChIKeyRVLNQXKTFMQOSE-VUWPPUDQSA-N
MW528.48 g/mol
LogP3.18
Rot. Bonds9

About 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218401) has the molecular formula C19H22F6N6O3S and a molecular weight of 528.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218401
Molecular FormulaC19H22F6N6O3S
Molecular Weight528.48 g/mol
Exact Mass528.14
IUPAC Name4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCC(Nc2ncc(C(F)(F)F)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H22F6N6O3S/c1-10(28-12-6-27-30-16(33)15(12)19(23,24)25)9-34-5-3-14(32)31-4-2-11(8-31)29-17-26-7-13(35-17)18(20,21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H,26,29)(H2,28,30,33)/t10-,11?/m0/s1
InChIKeyRVLNQXKTFMQOSE-VUWPPUDQSA-N
XLogP3.18
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218401) is 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCC(Nc2ncc(C(F)(F)F)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is RVLNQXKTFMQOSE-VUWPPUDQSA-N. The full InChI is InChI=1S/C19H22F6N6O3S/c1-10(28-12-6-27-30-16(33)15(12)19(23,24)25)9-34-5-3-14(32)31-4-2-11(8-31)29-17-26-7-13(35-17)18(20,21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H,26,29)(H2,28,30,33)/t10-,11?/m0/s1.
What are the key properties of 4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 528.48 g/mol, XLogP of 3.18, 9 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-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).