1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide

C32H33F3N8O2 — CID 144992986

IUPAC1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2cn(CCCCc3cc4c(-c5cccc(OC(F)(F)F)c5)c(C5CC5)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C32H33F3N8O2/c1-19(2)26-12-9-20(16-36-26)17-37-31(44)27-18-43(42-40-27)13-4-3-7-23-15-25-28(29(21-10-11-21)38-30(25)41-39-23)22-6-5-8-24(14-22)45-32(33,34)35/h5-6,8-9,12,14-16,18-19,21H,3-4,7,10-11,13,17H2,1-2H3,(H,37,44)(H,38,41)
InChIKeyIMWVWOREVSIGSW-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.46
Rot. Bonds12

About 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 144992986) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID144992986
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC Name1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2cn(CCCCc3cc4c(-c5cccc(OC(F)(F)F)c5)c(C5CC5)[nH]c4nn3)nn2)cn1
InChIInChI=1S/C32H33F3N8O2/c1-19(2)26-12-9-20(16-36-26)17-37-31(44)27-18-43(42-40-27)13-4-3-7-23-15-25-28(29(21-10-11-21)38-30(25)41-39-23)22-6-5-8-24(14-22)45-32(33,34)35/h5-6,8-9,12,14-16,18-19,21H,3-4,7,10-11,13,17H2,1-2H3,(H,37,44)(H,38,41)
InChIKeyIMWVWOREVSIGSW-UHFFFAOYSA-N
XLogP6.46
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 144992986) is 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide is CC(C)c1ccc(CNC(=O)c2cn(CCCCc3cc4c(-c5cccc(OC(F)(F)F)c5)c(C5CC5)[nH]c4nn3)nn2)cn1.
What is the InChIKey of 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is IMWVWOREVSIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-19(2)26-12-9-20(16-36-26)17-37-31(44)27-18-43(42-40-27)13-4-3-7-23-15-25-28(29(21-10-11-21)38-30(25)41-39-23)22-6-5-8-24(14-22)45-32(33,34)35/h5-6,8-9,12,14-16,18-19,21H,3-4,7,10-11,13,17H2,1-2H3,(H,37,44)(H,38,41).
What are the key properties of 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyclopropyl-5-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-propan-2-yl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 144992986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).