tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H39F3N8O4 — CID 118620694

IUPACtert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(C3CC3)[nH]c3nnc(CCCCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)cc23)CC1
InChIInChI=1S/C34H39F3N8O4/c1-33(2,3)49-32(47)44-15-12-22(13-16-44)28-26-18-24(40-42-30(26)39-29(28)23-10-11-23)8-4-5-14-45-20-27(41-43-45)31(46)38-19-21-7-6-9-25(17-21)48-34(35,36)37/h6-7,9,12,17-18,20,23H,4-5,8,10-11,13-16,19H2,1-3H3,(H,38,46)(H,39,42)
InChIKeyKHIMADVHJAILNE-UHFFFAOYSA-N
MW680.73 g/mol
LogP6.30
Rot. Bonds11

About tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118620694) has the molecular formula C34H39F3N8O4 and a molecular weight of 680.73 g/mol. Its IUPAC name is tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118620694
Molecular FormulaC34H39F3N8O4
Molecular Weight680.73 g/mol
Exact Mass680.30
IUPAC Nametert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(C3CC3)[nH]c3nnc(CCCCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)cc23)CC1
InChIInChI=1S/C34H39F3N8O4/c1-33(2,3)49-32(47)44-15-12-22(13-16-44)28-26-18-24(40-42-30(26)39-29(28)23-10-11-23)8-4-5-14-45-20-27(41-43-45)31(46)38-19-21-7-6-9-25(17-21)48-34(35,36)37/h6-7,9,12,17-18,20,23H,4-5,8,10-11,13-16,19H2,1-3H3,(H,38,46)(H,39,42)
InChIKeyKHIMADVHJAILNE-UHFFFAOYSA-N
XLogP6.30
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118620694) is tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(C3CC3)[nH]c3nnc(CCCCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KHIMADVHJAILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O4/c1-33(2,3)49-32(47)44-15-12-22(13-16-44)28-26-18-24(40-42-30(26)39-29(28)23-10-11-23)8-4-5-14-45-20-27(41-43-45)31(46)38-19-21-7-6-9-25(17-21)48-34(35,36)37/h6-7,9,12,17-18,20,23H,4-5,8,10-11,13-16,19H2,1-3H3,(H,38,46)(H,39,42).
What are the key properties of tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 680.73 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-cyclopropyl-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118620694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).