1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea

C24H25F3N6O4 — CID 170788330

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C12CC(c3cnc4[nH]nc(O[C@@H]5CCOC5)c4c3)(C1)C2
InChIInChI=1S/C24H25F3N6O4/c1-32-8-14(24(25,26)27)6-17(20(32)34)29-21(35)33(2)23-10-22(11-23,12-23)13-5-16-18(28-7-13)30-31-19(16)37-15-3-4-36-9-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,35)(H,28,30,31)/t15-,22?,23?/m1/s1
InChIKeyBVZVPJDWFJMXHF-CGDGTSQQSA-N
MW518.50 g/mol
LogP3.18
Rot. Bonds5

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 170788330) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID170788330
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C12CC(c3cnc4[nH]nc(O[C@@H]5CCOC5)c4c3)(C1)C2
InChIInChI=1S/C24H25F3N6O4/c1-32-8-14(24(25,26)27)6-17(20(32)34)29-21(35)33(2)23-10-22(11-23,12-23)13-5-16-18(28-7-13)30-31-19(16)37-15-3-4-36-9-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,35)(H,28,30,31)/t15-,22?,23?/m1/s1
InChIKeyBVZVPJDWFJMXHF-CGDGTSQQSA-N
XLogP3.18
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea (CID 170788330) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)C12CC(c3cnc4[nH]nc(O[C@@H]5CCOC5)c4c3)(C1)C2.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is BVZVPJDWFJMXHF-CGDGTSQQSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-32-8-14(24(25,26)27)6-17(20(32)34)29-21(35)33(2)23-10-22(11-23,12-23)13-5-16-18(28-7-13)30-31-19(16)37-15-3-4-36-9-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,35)(H,28,30,31)/t15-,22?,23?/m1/s1.
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 518.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[3-[3-[(3R)-oxolan-3-yl]oxy-1H-pyrazolo[5,4-b]pyridin-5-yl]-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 170788330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).