1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

C29H31F2N9O3 — CID 118653277

IUPAC1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cncc(OC5CC(F)(F)C5)c4)nn3)nn2)c1
InChIInChI=1S/C29H31F2N9O3/c1-19-7-8-33-22(10-19)16-34-28(42)25-18-40(39-37-25)9-3-2-4-21-5-6-26(38-36-21)35-27(41)12-20-11-23(17-32-15-20)43-24-13-29(30,31)14-24/h5-8,10-11,15,17-18,24H,2-4,9,12-14,16H2,1H3,(H,34,42)(H,35,38,41)
InChIKeyMETKHAALUIKFQB-UHFFFAOYSA-N
MW591.62 g/mol
LogP3.48
Rot. Bonds13

About 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118653277) has the molecular formula C29H31F2N9O3 and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118653277
Molecular FormulaC29H31F2N9O3
Molecular Weight591.62 g/mol
Exact Mass591.25
IUPAC Name1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cncc(OC5CC(F)(F)C5)c4)nn3)nn2)c1
InChIInChI=1S/C29H31F2N9O3/c1-19-7-8-33-22(10-19)16-34-28(42)25-18-40(39-37-25)9-3-2-4-21-5-6-26(38-36-21)35-27(41)12-20-11-23(17-32-15-20)43-24-13-29(30,31)14-24/h5-8,10-11,15,17-18,24H,2-4,9,12-14,16H2,1H3,(H,34,42)(H,35,38,41)
InChIKeyMETKHAALUIKFQB-UHFFFAOYSA-N
XLogP3.48
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118653277) is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccnc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cncc(OC5CC(F)(F)C5)c4)nn3)nn2)c1.
What is the InChIKey of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is METKHAALUIKFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N9O3/c1-19-7-8-33-22(10-19)16-34-28(42)25-18-40(39-37-25)9-3-2-4-21-5-6-26(38-36-21)35-27(41)12-20-11-23(17-32-15-20)43-24-13-29(30,31)14-24/h5-8,10-11,15,17-18,24H,2-4,9,12-14,16H2,1H3,(H,34,42)(H,35,38,41).
What are the key properties of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118653277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).