1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone

C19H19F3N6O — CID 155152022

IUPAC1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1cn[nH]c1C(F)(F)F)NC1=C2C2C=NNC2C=C1
InChIInChI=1S/C19H19F3N6O/c1-9(29)28-5-4-10-13(8-28)17(12-7-24-27-18(12)19(20,21)22)25-15-3-2-14-11(16(10)15)6-23-26-14/h2-3,6-7,11,14,17,25-26H,4-5,8H2,1H3,(H,24,27)
InChIKeyJPMUMXMOUOJLPE-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.02
Rot. Bonds1

About 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone

1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone (PubChem CID 155152022) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone.

Molecular Properties

Compound Name1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone
PubChem CID155152022
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone
SMILESCC(=O)N1CCC2=C(C1)C(c1cn[nH]c1C(F)(F)F)NC1=C2C2C=NNC2C=C1
InChIInChI=1S/C19H19F3N6O/c1-9(29)28-5-4-10-13(8-28)17(12-7-24-27-18(12)19(20,21)22)25-15-3-2-14-11(16(10)15)6-23-26-14/h2-3,6-7,11,14,17,25-26H,4-5,8H2,1H3,(H,24,27)
InChIKeyJPMUMXMOUOJLPE-UHFFFAOYSA-N
XLogP2.02
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone?
The IUPAC name of 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone (CID 155152022) is 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone.
What is the SMILES notation for 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone?
The canonical SMILES for 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone is CC(=O)N1CCC2=C(C1)C(c1cn[nH]c1C(F)(F)F)NC1=C2C2C=NNC2C=C1.
What is the InChIKey of 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone?
The InChIKey is JPMUMXMOUOJLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-9(29)28-5-4-10-13(8-28)17(12-7-24-27-18(12)19(20,21)22)25-15-3-2-14-11(16(10)15)6-23-26-14/h2-3,6-7,11,14,17,25-26H,4-5,8H2,1H3,(H,24,27).
What are the key properties of 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone?
1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone has a molecular weight of 404.40 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone is sourced from PubChem (CID 155152022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).