5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

C25H25FN4O — CID 135418082

IUPAC5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNC1CCCCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
InChIInChI=1S/C25H25FN4O/c26-19-9-7-8-17(14-19)23-22-15-18(16-27-20-10-3-1-4-11-20)25(31)28-24(22)30(29-23)21-12-5-2-6-13-21/h2,5-9,12-15,20,27H,1,3-4,10-11,16H2,(H,28,31)
InChIKeyDTWOBQJMCKYDJP-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.94
Rot. Bonds5

About 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418082) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418082
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNC1CCCCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
InChIInChI=1S/C25H25FN4O/c26-19-9-7-8-17(14-19)23-22-15-18(16-27-20-10-3-1-4-11-20)25(31)28-24(22)30(29-23)21-12-5-2-6-13-21/h2,5-9,12-15,20,27H,1,3-4,10-11,16H2,(H,28,31)
InChIKeyDTWOBQJMCKYDJP-UHFFFAOYSA-N
XLogP4.94
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418082) is 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is O=c1[nH]c2c(cc1CNC1CCCCC1)c(-c1cccc(F)c1)nn2-c1ccccc1.
What is the InChIKey of 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is DTWOBQJMCKYDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-19-9-7-8-17(14-19)23-22-15-18(16-27-20-10-3-1-4-11-20)25(31)28-24(22)30(29-23)21-12-5-2-6-13-21/h2,5-9,12-15,20,27H,1,3-4,10-11,16H2,(H,28,31).
What are the key properties of 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 416.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclohexylamino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).