2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H22F6N8O — CID 87349831

IUPAC2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CC2CC1CN2c1ccc(C(F)(F)F)nn1)N1CCc2nn(-c3ccc(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C24H22F6N8O/c25-23(26,27)15-1-3-20(31-8-15)38-10-14-9-35(6-5-18(14)34-38)22(39)13-36-11-17-7-16(36)12-37(17)21-4-2-19(32-33-21)24(28,29)30/h1-4,8,10,16-17H,5-7,9,11-13H2
InChIKeyYRIZEHASOLQTAA-UHFFFAOYSA-N
MW552.48 g/mol
LogP2.94
Rot. Bonds4

About 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 87349831) has the molecular formula C24H22F6N8O and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID87349831
Molecular FormulaC24H22F6N8O
Molecular Weight552.48 g/mol
Exact Mass552.18
IUPAC Name2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CC2CC1CN2c1ccc(C(F)(F)F)nn1)N1CCc2nn(-c3ccc(C(F)(F)F)cn3)cc2C1
InChIInChI=1S/C24H22F6N8O/c25-23(26,27)15-1-3-20(31-8-15)38-10-14-9-35(6-5-18(14)34-38)22(39)13-36-11-17-7-16(36)12-37(17)21-4-2-19(32-33-21)24(28,29)30/h1-4,8,10,16-17H,5-7,9,11-13H2
InChIKeyYRIZEHASOLQTAA-UHFFFAOYSA-N
XLogP2.94
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 87349831) is 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is O=C(CN1CC2CC1CN2c1ccc(C(F)(F)F)nn1)N1CCc2nn(-c3ccc(C(F)(F)F)cn3)cc2C1.
What is the InChIKey of 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is YRIZEHASOLQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N8O/c25-23(26,27)15-1-3-20(31-8-15)38-10-14-9-35(6-5-18(14)34-38)22(39)13-36-11-17-7-16(36)12-37(17)21-4-2-19(32-33-21)24(28,29)30/h1-4,8,10,16-17H,5-7,9,11-13H2.
What are the key properties of 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 552.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(trifluoromethyl)pyridazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[2-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 87349831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).