1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C47H58F4N16O4 — CID 163531046

IUPAC1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCN1CCC(Cn2cc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)CC1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4)cc(C)n3)nn2)nn1
InChIInChI=1S/C24H31F3N8O2.C23H27FN8O2/c1-33-11-8-18(9-12-33)15-35-16-20(29-31-35)6-2-3-10-34-17-22(30-32-34)23(36)28-14-19-5-4-7-21(13-19)37-24(25,26)27;1-14-9-16(15-3-4-15)10-19(26-14)11-22(33)27-21-8-7-18(28-30-21)6-5-17(24)12-32-13-20(29-31-32)23(34)25-2/h4-5,7,13,16-18H,2-3,6,8-12,14-15H2,1H3,(H,28,36);7-10,13,15,17H,3-6,11-12H2,1-2H3,(H,25,34)(H,27,30,33)/t;17-/m.1/s1
InChIKeyDTAHCFRJBXVEGP-HRWXGAKPSA-N
MW987.08 g/mol
LogP5.22
Rot. Bonds21

About 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 163531046) has the molecular formula C47H58F4N16O4 and a molecular weight of 987.08 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID163531046
Molecular FormulaC47H58F4N16O4
Molecular Weight987.08 g/mol
Exact Mass986.48
IUPAC Name1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCN1CCC(Cn2cc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)CC1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4)cc(C)n3)nn2)nn1
InChIInChI=1S/C24H31F3N8O2.C23H27FN8O2/c1-33-11-8-18(9-12-33)15-35-16-20(29-31-35)6-2-3-10-34-17-22(30-32-34)23(36)28-14-19-5-4-7-21(13-19)37-24(25,26)27;1-14-9-16(15-3-4-15)10-19(26-14)11-22(33)27-21-8-7-18(28-30-21)6-5-17(24)12-32-13-20(29-31-32)23(34)25-2/h4-5,7,13,16-18H,2-3,6,8-12,14-15H2,1H3,(H,28,36);7-10,13,15,17H,3-6,11-12H2,1-2H3,(H,25,34)(H,27,30,33)/t;17-/m.1/s1
InChIKeyDTAHCFRJBXVEGP-HRWXGAKPSA-N
XLogP5.22
TPSA230.57 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.08
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 255
CID 118627264
US10344025, Example 192
CID 118626789
US10344025, Example 169
CID 118640559
US10344025, Example 529
CID 118640647
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162675257
US10344025, Example 242
CID 118626797
US10344025, Example 188
CID 118627341
US10344025, Example 397
CID 118627356
US10344025, Example 405
CID 118640145
US10344025, Example 406
CID 118640146
US10344025, Example 327
CID 118640150
US10344025, Example 347
CID 118640281

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 163531046) is 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CN1CCC(Cn2cc(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)CC1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4)cc(C)n3)nn2)nn1.
What is the InChIKey of 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DTAHCFRJBXVEGP-HRWXGAKPSA-N. The full InChI is InChI=1S/C24H31F3N8O2.C23H27FN8O2/c1-33-11-8-18(9-12-33)15-35-16-20(29-31-35)6-2-3-10-34-17-22(30-32-34)23(36)28-14-19-5-4-7-21(13-19)37-24(25,26)27;1-14-9-16(15-3-4-15)10-19(26-14)11-22(33)27-21-8-7-18(28-30-21)6-5-17(24)12-32-13-20(29-31-32)23(34)25-2/h4-5,7,13,16-18H,2-3,6,8-12,14-15H2,1H3,(H,28,36);7-10,13,15,17H,3-6,11-12H2,1-2H3,(H,25,34)(H,27,30,33)/t;17-/m.1/s1.
What are the key properties of 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 987.08 g/mol, XLogP of 5.22, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[1-[(1-methylpiperidin-4-yl)methyl]triazol-4-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 163531046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).