US10344025, Example 272

C23H25F3N8O3 — CID 118626799

IUPAC1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)C[C@@H](CCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OC4CC(C4)(F)F)F
InChIInChI=1S/C23H25F3N8O3/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/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1
InChIKeyKYYPZVRDPNETHK-CQSZACIVSA-N
MW518.50 g/mol
LogP1.20
Rot. Bonds11

About US10344025, Example 272

US10344025, Example 272 (PubChem CID 118626799) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 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.

Molecular Properties

Compound NameUS10344025, Example 272
PubChem CID118626799
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)C[C@@H](CCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OC4CC(C4)(F)F)F
InChIInChI=1S/C23H25F3N8O3/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/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1
InChIKeyKYYPZVRDPNETHK-CQSZACIVSA-N
XLogP1.20
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity774

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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
US10344025, Example 255
CID 118627264
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 192
CID 118626789
US10344025, Example 261
CID 118626792
US10344025, Example 157
CID 118640266
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
IPN60090 dihydrochloride
CID 129244299
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

Frequently Asked Questions

What is the IUPAC name of US10344025, Example 272?
The IUPAC name of US10344025, Example 272 (CID 118626799) is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for US10344025, Example 272?
The canonical SMILES for US10344025, Example 272 is CNC(=O)C1=CN(N=N1)C[C@@H](CCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OC4CC(C4)(F)F)F.
What is the InChIKey of US10344025, Example 272?
The InChIKey is KYYPZVRDPNETHK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F3N8O3/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/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1.
What are the key properties of US10344025, Example 272?
US10344025, Example 272 has a molecular weight of 518.50 g/mol, XLogP of 1.20, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US10344025, Example 272 is sourced from PubChem (CID 118626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).