1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea

C25H25FN6O — CID 86936846

IUPAC1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
SMILESCc1nn(C)c2ncc(CN3CCc4c(cccc4NC(=O)Nc4ccccc4F)C3)cc12
InChIInChI=1S/C25H25FN6O/c1-16-20-12-17(13-27-24(20)31(2)30-16)14-32-11-10-19-18(15-32)6-5-9-22(19)28-25(33)29-23-8-4-3-7-21(23)26/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,29,33)
InChIKeyRJRGKMAFEFGTCN-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.62
Rot. Bonds4

About 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea

1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (PubChem CID 86936846) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
PubChem CID86936846
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
SMILESCc1nn(C)c2ncc(CN3CCc4c(cccc4NC(=O)Nc4ccccc4F)C3)cc12
InChIInChI=1S/C25H25FN6O/c1-16-20-12-17(13-27-24(20)31(2)30-16)14-32-11-10-19-18(15-32)6-5-9-22(19)28-25(33)29-23-8-4-3-7-21(23)26/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,29,33)
InChIKeyRJRGKMAFEFGTCN-UHFFFAOYSA-N
XLogP4.62
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (CID 86936846) is 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is Cc1nn(C)c2ncc(CN3CCc4c(cccc4NC(=O)Nc4ccccc4F)C3)cc12.
What is the InChIKey of 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
The InChIKey is RJRGKMAFEFGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-20-12-17(13-27-24(20)31(2)30-16)14-32-11-10-19-18(15-32)6-5-9-22(19)28-25(33)29-23-8-4-3-7-21(23)26/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea?
1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea has a molecular weight of 444.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 86936846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).