1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride

C24H29Cl2F3N8O3 — CID 129244299

IUPAC1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl.Cl
InChIInChI=1S/C24H27F3N8O3.2ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);2*1H/t15-;;/m1../s1
InChIKeyMREGZVYRKYDENT-QCUBGVIVSA-N
MW605.45 g/mol
LogP3.30
Rot. Bonds11

About 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride (PubChem CID 129244299) has the molecular formula C24H29Cl2F3N8O3 and a molecular weight of 605.45 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride
PubChem CID129244299
Molecular FormulaC24H29Cl2F3N8O3
Molecular Weight605.45 g/mol
Exact Mass604.17
IUPAC Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl.Cl
InChIInChI=1S/C24H27F3N8O3.2ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);2*1H/t15-;;/m1../s1
InChIKeyMREGZVYRKYDENT-QCUBGVIVSA-N
XLogP3.30
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride (CID 129244299) is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl.Cl.
What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride?
The InChIKey is MREGZVYRKYDENT-QCUBGVIVSA-N. The full InChI is InChI=1S/C24H27F3N8O3.2ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride?
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride has a molecular weight of 605.45 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 129244299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).