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

C45H47F6N15O7 — CID 162018777

IUPAC1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.O=C(Cc1cc(OC2CC(F)(F)C2)ccn1)Nc1ccc(CC[C@@H](F)Cn2cc(C(=O)O)nn2)nn1
InChIInChI=1S/C23H25F3N8O3.C22H22F3N7O4/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;23-13(11-32-12-18(21(34)35)29-31-32)1-2-14-3-4-19(30-28-14)27-20(33)8-15-7-16(5-6-26-15)36-17-9-22(24,25)10-17/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);3-7,12-13,17H,1-2,8-11H2,(H,34,35)(H,27,30,33)/t14-;13-/m11/s1
InChIKeyYULXZHHAWBQNTK-YHDDXKOVSA-N
MW1023.96 g/mol
LogP4.64
Rot. Bonds22

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

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid (PubChem CID 162018777) has the molecular formula C45H47F6N15O7 and a molecular weight of 1023.96 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid
PubChem CID162018777
Molecular FormulaC45H47F6N15O7
Molecular Weight1023.96 g/mol
Exact Mass1023.37
IUPAC Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.O=C(Cc1cc(OC2CC(F)(F)C2)ccn1)Nc1ccc(CC[C@@H](F)Cn2cc(C(=O)O)nn2)nn1
InChIInChI=1S/C23H25F3N8O3.C22H22F3N7O4/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;23-13(11-32-12-18(21(34)35)29-31-32)1-2-14-3-4-19(30-28-14)27-20(33)8-15-7-16(5-6-26-15)36-17-9-22(24,25)10-17/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);3-7,12-13,17H,1-2,8-11H2,(H,34,35)(H,27,30,33)/t14-;13-/m11/s1
InChIKeyYULXZHHAWBQNTK-YHDDXKOVSA-N
XLogP4.64
TPSA281.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.96
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
1-(4-(6-(2-(4-cyclobutoxypyridin-2-yl)acetamido)pyridazin-3-yl)butyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118626788
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 225
CID 118640350
IPN60090 dihydrochloride
CID 129244299
US10344025, Example 252
CID 118626785
US10344025, Example 251
CID 118626796
US10344025, Example 262
CID 118627208
US10344025, Example 269
CID 118627224
US10344025, Example 274
CID 118627338
US10344025, Example 271
CID 118640741

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid (CID 162018777) is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.O=C(Cc1cc(OC2CC(F)(F)C2)ccn1)Nc1ccc(CC[C@@H](F)Cn2cc(C(=O)O)nn2)nn1.
What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The InChIKey is YULXZHHAWBQNTK-YHDDXKOVSA-N. The full InChI is InChI=1S/C23H25F3N8O3.C22H22F3N7O4/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;23-13(11-32-12-18(21(34)35)29-31-32)1-2-14-3-4-19(30-28-14)27-20(33)8-15-7-16(5-6-26-15)36-17-9-22(24,25)10-17/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);3-7,12-13,17H,1-2,8-11H2,(H,34,35)(H,27,30,33)/t14-;13-/m11/s1.
What are the key properties of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid has a molecular weight of 1023.96 g/mol, XLogP of 4.64, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid is sourced from PubChem (CID 162018777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).