[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

C36H35F3N8O5 — CID 139369951

IUPAC[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H]([NH3+])C(=O)NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H34N8O3.C2HF3O2/c1-22(35)32(43)38-14-2-3-17-42-33(44)29(27-6-4-8-30-28(27)7-5-15-37-30)18-31(40-42)23-9-11-26(12-10-23)39-34(45)41-20-24-13-16-36-19-25(24)21-41;3-2(4,5)1(6)7/h4-13,15-16,18-19,22H,2-3,14,17,20-21,35H2,1H3,(H,38,43)(H,39,45);(H,6,7)/t22-;/m0./s1
InChIKeyRXNHCCDIDOLHON-FTBISJDPSA-N
MW716.72 g/mol
LogP2.89
Rot. Bonds9

About [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 139369951) has the molecular formula C36H35F3N8O5 and a molecular weight of 716.72 g/mol. Its IUPAC name is [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID139369951
Molecular FormulaC36H35F3N8O5
Molecular Weight716.72 g/mol
Exact Mass716.27
IUPAC Name[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H]([NH3+])C(=O)NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H34N8O3.C2HF3O2/c1-22(35)32(43)38-14-2-3-17-42-33(44)29(27-6-4-8-30-28(27)7-5-15-37-30)18-31(40-42)23-9-11-26(12-10-23)39-34(45)41-20-24-13-16-36-19-25(24)21-41;3-2(4,5)1(6)7/h4-13,15-16,18-19,22H,2-3,14,17,20-21,35H2,1H3,(H,38,43)(H,39,45);(H,6,7)/t22-;/m0./s1
InChIKeyRXNHCCDIDOLHON-FTBISJDPSA-N
XLogP2.89
TPSA189.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.72
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 139369951) is [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is C[C@H]([NH3+])C(=O)NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is RXNHCCDIDOLHON-FTBISJDPSA-N. The full InChI is InChI=1S/C34H34N8O3.C2HF3O2/c1-22(35)32(43)38-14-2-3-17-42-33(44)29(27-6-4-8-30-28(27)7-5-15-37-30)18-31(40-42)23-9-11-26(12-10-23)39-34(45)41-20-24-13-16-36-19-25(24)21-41;3-2(4,5)1(6)7/h4-13,15-16,18-19,22H,2-3,14,17,20-21,35H2,1H3,(H,38,43)(H,39,45);(H,6,7)/t22-;/m0./s1.
What are the key properties of [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 716.72 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]butylamino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 139369951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).