N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

C39H51F3N8O6 — CID 69161526

IUPACN-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)NCCCN2CCN(CCCNC(C)=O)CC2)c1
InChIInChI=1S/C39H51F3N8O6/c1-26(51)43-10-4-12-46-16-18-47(19-17-46)13-5-11-44-35(53)25-49-15-9-32-36(27-20-30(55-2)23-31(21-27)56-3)45-50(38(54)37(32)49)34-22-28(48-14-8-29(52)24-48)6-7-33(34)39(40,41)42/h6-7,20-23,29,52H,4-5,8-19,24-25H2,1-3H3,(H,43,51)(H,44,53)
InChIKeyRWWNCKUGFIHMFE-UHFFFAOYSA-N
MW784.88 g/mol
LogP2.52
Rot. Bonds15

About N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (PubChem CID 69161526) has the molecular formula C39H51F3N8O6 and a molecular weight of 784.88 g/mol. Its IUPAC name is N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
PubChem CID69161526
Molecular FormulaC39H51F3N8O6
Molecular Weight784.88 g/mol
Exact Mass784.39
IUPAC NameN-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)NCCCN2CCN(CCCNC(C)=O)CC2)c1
InChIInChI=1S/C39H51F3N8O6/c1-26(51)43-10-4-12-46-16-18-47(19-17-46)13-5-11-44-35(53)25-49-15-9-32-36(27-20-30(55-2)23-31(21-27)56-3)45-50(38(54)37(32)49)34-22-28(48-14-8-29(52)24-48)6-7-33(34)39(40,41)42/h6-7,20-23,29,52H,4-5,8-19,24-25H2,1-3H3,(H,43,51)(H,44,53)
InChIKeyRWWNCKUGFIHMFE-UHFFFAOYSA-N
XLogP2.52
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?
The IUPAC name of N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (CID 69161526) is N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.
What is the SMILES notation for N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?
The canonical SMILES for N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)NCCCN2CCN(CCCNC(C)=O)CC2)c1.
What is the InChIKey of N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?
The InChIKey is RWWNCKUGFIHMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F3N8O6/c1-26(51)43-10-4-12-46-16-18-47(19-17-46)13-5-11-44-35(53)25-49-15-9-32-36(27-20-30(55-2)23-31(21-27)56-3)45-50(38(54)37(32)49)34-22-28(48-14-8-29(52)24-48)6-7-33(34)39(40,41)42/h6-7,20-23,29,52H,4-5,8-19,24-25H2,1-3H3,(H,43,51)(H,44,53).
What are the key properties of N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?
N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide has a molecular weight of 784.88 g/mol, XLogP of 2.52, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-acetamidopropyl)piperazin-1-yl]propyl]-2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is sourced from PubChem (CID 69161526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).