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

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

N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118620796) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound Name	N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID	118620796
Molecular Formula	C27H25F3N8O
Molecular Weight	534.55 g/mol
Exact Mass	534.21
IUPAC Name	N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILES	Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5C(F)(F)F)[nH]c4nn3)nn2)cn1
InChI	InChI=1S/C27H25F3N8O/c1-17-9-10-18(14-31-17)15-32-26(39)24-16-38(37-35-24)11-5-4-6-20-12-19-13-23(33-25(19)36-34-20)21-7-2-3-8-22(21)27(28,29)30/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,32,39)(H,33,36)
InChIKey	MHUSCBUWHSBKQD-UHFFFAOYSA-N
XLogP	4.89
TPSA	114.27 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118620796) is N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5ccccc5C(F)(F)F)[nH]c4nn3)nn2)cn1.

What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is MHUSCBUWHSBKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-17-9-10-18(14-31-17)15-32-26(39)24-16-38(37-35-24)11-5-4-6-20-12-19-13-23(33-25(19)36-34-20)21-7-2-3-8-22(21)27(28,29)30/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,32,39)(H,33,36).

What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).