7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

C21H20F3N7O — CID 122180354

IUPAC7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCN1CCN(c2ccc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)cn2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)17-3-2-13(9-25-17)14-8-16-19(26-10-14)18-15(11-27-28-18)20(32)31(16)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28)
InChIKeyDSRWOJBNSCKRKG-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.65
Rot. Bonds3

About 7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (PubChem CID 122180354) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 7-[6-(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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
PubChem CID122180354
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCN1CCN(c2ccc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)cn2)CC1
InChIInChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)17-3-2-13(9-25-17)14-8-16-19(26-10-14)18-15(11-27-28-18)20(32)31(16)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28)
InChIKeyDSRWOJBNSCKRKG-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

Dipyridodiazepinone deriv. 52
CID 463572
Dipyridodiazepinone deriv. 53
CID 463573
Dipyridodiazepinone deriv. 54
CID 5327611
Gpd-1116
CID 9841417
3-ethyl-5-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-4-one
CID 71253681
2-(2,6-Difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341404
US10774086, Example 12
CID 134551927
3-ethyl-7-[[4-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168284246
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729297
US9586948, Example 18
CID 117872469
Prmt5-IN-9
CID 156830500
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1H-indazole-3-carboxamide
CID 89450403

Frequently Asked Questions

What is the IUPAC name of 7-[6-(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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (CID 122180354) is 7-[6-(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-[6-(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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is CN1CCN(c2ccc(-c3cnc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)cn2)CC1.
What is the InChIKey of 7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The InChIKey is DSRWOJBNSCKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-29-4-6-30(7-5-29)17-3-2-13(9-25-17)14-8-16-19(26-10-14)18-15(11-27-28-18)20(32)31(16)12-21(22,23)24/h2-3,8-11H,4-7,12H2,1H3,(H,27,28).
What are the key properties of 7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
7-[6-(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-[6-(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 122180354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).