4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25F6N7O3 — CID 146219210

IUPAC4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCCC(=O)N1CC[C@H]2[C@@H]1CCN2c1ncc(C(F)(F)F)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F6N7O3/c1-12(32-14-10-31-33-19(37)18(14)22(26,27)28)11-38-7-4-17(36)34-5-2-16-15(34)3-6-35(16)20-29-8-13(9-30-20)21(23,24)25/h8-10,12,15-16H,2-7,11H2,1H3,(H2,32,33,37)/t12?,15-,16-/m0/s1
InChIKeyLMSVLCWFUNWCEE-KZMQIFKDSA-N
MW549.48 g/mol
LogP2.68
Rot. Bonds8

About 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219210) has the molecular formula C22H25F6N7O3 and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219210
Molecular FormulaC22H25F6N7O3
Molecular Weight549.48 g/mol
Exact Mass549.19
IUPAC Name4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCCC(=O)N1CC[C@H]2[C@@H]1CCN2c1ncc(C(F)(F)F)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F6N7O3/c1-12(32-14-10-31-33-19(37)18(14)22(26,27)28)11-38-7-4-17(36)34-5-2-16-15(34)3-6-35(16)20-29-8-13(9-30-20)21(23,24)25/h8-10,12,15-16H,2-7,11H2,1H3,(H2,32,33,37)/t12?,15-,16-/m0/s1
InChIKeyLMSVLCWFUNWCEE-KZMQIFKDSA-N
XLogP2.68
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
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-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219077
4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175434847
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-[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-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
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-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167085135
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219210) is 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CC[C@H]2[C@@H]1CCN2c1ncc(C(F)(F)F)cn1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is LMSVLCWFUNWCEE-KZMQIFKDSA-N. The full InChI is InChI=1S/C22H25F6N7O3/c1-12(32-14-10-31-33-19(37)18(14)22(26,27)28)11-38-7-4-17(36)34-5-2-16-15(34)3-6-35(16)20-29-8-13(9-30-20)21(23,24)25/h8-10,12,15-16H,2-7,11H2,1H3,(H2,32,33,37)/t12?,15-,16-/m0/s1.
What are the key properties of 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 549.48 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).