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

C22H20F2N4O — CID 136500103

IUPAC1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(CF)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12
InChIInChI=1S/C22H20F2N4O/c1-14-20-10-17(13-25-12-16-2-6-18(24)7-3-16)22(29)26-21(20)28(27-14)19-8-4-15(11-23)5-9-19/h2-10,25H,11-13H2,1H3,(H,26,29)
InChIKeyTWMKWYIKUULUGQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.92
Rot. Bonds6

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

1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136500103) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136500103
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(CF)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12
InChIInChI=1S/C22H20F2N4O/c1-14-20-10-17(13-25-12-16-2-6-18(24)7-3-16)22(29)26-21(20)28(27-14)19-8-4-15(11-23)5-9-19/h2-10,25H,11-13H2,1H3,(H,26,29)
InChIKeyTWMKWYIKUULUGQ-UHFFFAOYSA-N
XLogP3.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 136500103) is 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(CF)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12.
What is the InChIKey of 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is TWMKWYIKUULUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-14-20-10-17(13-25-12-16-2-6-18(24)7-3-16)22(29)26-21(20)28(27-14)19-8-4-15(11-23)5-9-19/h2-10,25H,11-13H2,1H3,(H,26,29).
What are the key properties of 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 394.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136500103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).