7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one

C21H20F3N7O — CID 86299853

IUPAC7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
SMILESCN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)18-8-13(2-3-25-18)16-9-17-14(10-26-16)19-15(11-27-28-19)20(32)31(17)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28)
InChIKeyJPNWAWNQSJRXQR-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.65
Rot. Bonds3

About 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one

7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one (PubChem CID 86299853) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
PubChem CID86299853
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one
SMILESCN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)18-8-13(2-3-25-18)16-9-17-14(10-26-16)19-15(11-27-28-19)20(32)31(17)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28)
InChIKeyJPNWAWNQSJRXQR-UHFFFAOYSA-N
XLogP2.65
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The IUPAC name of 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one (CID 86299853) is 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one.
What is the SMILES notation for 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The canonical SMILES for 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one is CN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1.
What is the InChIKey of 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
The InChIKey is JPNWAWNQSJRXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)18-8-13(2-3-25-18)16-9-17-14(10-26-16)19-15(11-27-28-19)20(32)31(17)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28).
What are the key properties of 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one?
7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one has a molecular weight of 443.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,6]naphthyridin-4-one is sourced from PubChem (CID 86299853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).