7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

C21H20F3N7O — CID 122180347

IUPAC7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCN1CCN(c2cncc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)c2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-2-4-30(5-3-29)15-6-13(8-25-10-15)14-7-17-19(26-9-14)18-16(11-27-28-18)20(32)31(17)12-21(22,23)24/h6-11H,2-5,12H2,1H3,(H,27,28)
InChIKeyCHKLDGFTXXDTQV-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.65
Rot. Bonds3

About 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (PubChem CID 122180347) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.

Molecular Properties

Compound Name7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
PubChem CID122180347
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCN1CCN(c2cncc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)c2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-2-4-30(5-3-29)15-6-13(8-25-10-15)14-7-17-19(26-9-14)18-16(11-27-28-18)20(32)31(17)12-21(22,23)24/h6-11H,2-5,12H2,1H3,(H,27,28)
InChIKeyCHKLDGFTXXDTQV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 42606688
5-fluoro-N-[5-[[5-(3-fluorophenyl)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 154654559
4-[[(3R,4R)-3-ethyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937368
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-pyridin-2-yl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393288
US11242343, Example 43
CID 134327638
US11597728, Example 89
CID 146454768
US11597728, Example 226
CID 146480718
US11597728, Example 262
CID 146890594
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 154654977
1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-(5-(trifluoromethyl)pyridin-3-yl)-1H-pyrazole-4-carboxamide
CID 156601114
US11597728, Example 213
CID 157233272
US11597728, Example 219
CID 157508464

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The IUPAC name of 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (CID 122180347) is 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.
What is the SMILES notation for 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The canonical SMILES for 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is CN1CCN(c2cncc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)c2)CC1.
What is the InChIKey of 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The InChIKey is CHKLDGFTXXDTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-29-2-4-30(5-3-29)15-6-13(8-25-10-15)14-7-17-19(26-9-14)18-16(11-27-28-18)20(32)31(17)12-21(22,23)24/h6-11H,2-5,12H2,1H3,(H,27,28).
What are the key properties of 7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]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-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is sourced from PubChem (CID 122180347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).