2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol

C32H35F3N8O3 — CID 152858067

IUPAC2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CNC(O)c2cn(CCCCc3cc4c(-c5ccc(OC(F)(F)F)cc5)c(C5CC5)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C32H35F3N8O3/c1-31(2,45)26-13-6-19(16-36-26)17-37-30(44)25-18-43(42-40-25)14-4-3-5-22-15-24-27(28(21-7-8-21)38-29(24)41-39-22)20-9-11-23(12-10-20)46-32(33,34)35/h6,9-13,15-16,18,21,30,37,44-45H,3-5,7-8,14,17H2,1-2H3,(H,38,41)
InChIKeyTWYVSHPMYISIEA-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.42
Rot. Bonds13

About 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol

2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 152858067) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol
PubChem CID152858067
Molecular FormulaC32H35F3N8O3
Molecular Weight636.68 g/mol
Exact Mass636.28
IUPAC Name2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CNC(O)c2cn(CCCCc3cc4c(-c5ccc(OC(F)(F)F)cc5)c(C5CC5)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C32H35F3N8O3/c1-31(2,45)26-13-6-19(16-36-26)17-37-30(44)25-18-43(42-40-25)14-4-3-5-22-15-24-27(28(21-7-8-21)38-29(24)41-39-22)20-9-11-23(12-10-20)46-32(33,34)35/h6,9-13,15-16,18,21,30,37,44-45H,3-5,7-8,14,17H2,1-2H3,(H,38,41)
InChIKeyTWYVSHPMYISIEA-UHFFFAOYSA-N
XLogP5.42
TPSA146.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol (CID 152858067) is 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(CNC(O)c2cn(CCCCc3cc4c(-c5ccc(OC(F)(F)F)cc5)c(C5CC5)[nH]c4nn3)nn2)cn1.
What is the InChIKey of 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is TWYVSHPMYISIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-31(2,45)26-13-6-19(16-36-26)17-37-30(44)25-18-43(42-40-25)14-4-3-5-22-15-24-27(28(21-7-8-21)38-29(24)41-39-22)20-9-11-23(12-10-20)46-32(33,34)35/h6,9-13,15-16,18,21,30,37,44-45H,3-5,7-8,14,17H2,1-2H3,(H,38,41).
What are the key properties of 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol?
2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 636.68 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[[1-[4-[6-cyclopropyl-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-hydroxymethyl]amino]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 152858067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).