3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea

C23H20F3N9O3 — CID 168774465

IUPAC3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2C#N)ccn1
InChIInChI=1S/C23H20F3N9O3/c1-33(2)22(37)31-17-8-13(5-6-28-17)38-16-10-29-19-18(14(16)9-27)35(4)21(32-19)30-15-7-12(23(24,25)26)11-34(3)20(15)36/h5-8,10-11H,1-4H3,(H,28,31,37)(H,29,30,32)
InChIKeyRREYQWVDIVFTGS-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.58
Rot. Bonds5

About 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea

3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea (PubChem CID 168774465) has the molecular formula C23H20F3N9O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea
PubChem CID168774465
Molecular FormulaC23H20F3N9O3
Molecular Weight527.47 g/mol
Exact Mass527.16
IUPAC Name3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2C#N)ccn1
InChIInChI=1S/C23H20F3N9O3/c1-33(2)22(37)31-17-8-13(5-6-28-17)38-16-10-29-19-18(14(16)9-27)35(4)21(32-19)30-15-7-12(23(24,25)26)11-34(3)20(15)36/h5-8,10-11H,1-4H3,(H,28,31,37)(H,29,30,32)
InChIKeyRREYQWVDIVFTGS-UHFFFAOYSA-N
XLogP3.58
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea (CID 168774465) is 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2C#N)ccn1.
What is the InChIKey of 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea?
The InChIKey is RREYQWVDIVFTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O3/c1-33(2)22(37)31-17-8-13(5-6-28-17)38-16-10-29-19-18(14(16)9-27)35(4)21(32-19)30-15-7-12(23(24,25)26)11-34(3)20(15)36/h5-8,10-11H,1-4H3,(H,28,31,37)(H,29,30,32).
What are the key properties of 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea?
3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea has a molecular weight of 527.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-cyano-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 168774465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).