7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one

C21H18F3N5O — CID 122180356

IUPAC7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
SMILESO=c1c2cn[nH]c2c2cnc(-c3ccccc3CNC3CC3)cc2n1CC(F)(F)F
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)11-29-18-7-17(14-4-2-1-3-12(14)8-25-13-5-6-13)26-9-15(18)19-16(20(29)30)10-27-28-19/h1-4,7,9-10,13,25H,5-6,8,11H2,(H,27,28)
InChIKeyQXOMDSANDOQYSH-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.75
Rot. Bonds5

About 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one

7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one (PubChem CID 122180356) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
PubChem CID122180356
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
SMILESO=c1c2cn[nH]c2c2cnc(-c3ccccc3CNC3CC3)cc2n1CC(F)(F)F
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)11-29-18-7-17(14-4-2-1-3-12(14)8-25-13-5-6-13)26-9-15(18)19-16(20(29)30)10-27-28-19/h1-4,7,9-10,13,25H,5-6,8,11H2,(H,27,28)
InChIKeyQXOMDSANDOQYSH-UHFFFAOYSA-N
XLogP3.75
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The IUPAC name of 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one (CID 122180356) is 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one.
What is the SMILES notation for 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The canonical SMILES for 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one is O=c1c2cn[nH]c2c2cnc(-c3ccccc3CNC3CC3)cc2n1CC(F)(F)F.
What is the InChIKey of 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The InChIKey is QXOMDSANDOQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)11-29-18-7-17(14-4-2-1-3-12(14)8-25-13-5-6-13)26-9-15(18)19-16(20(29)30)10-27-28-19/h1-4,7,9-10,13,25H,5-6,8,11H2,(H,27,28).
What are the key properties of 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one has a molecular weight of 413.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(cyclopropylamino)methyl]phenyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one is sourced from PubChem (CID 122180356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).