2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C16H16F3N5O2 — CID 126939251

IUPAC2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)13-4-5-20-15(22-13)21-11-7-26-8-12(11)24-14(25)6-9-2-1-3-10(9)23-24/h4-6,11-12H,1-3,7-8H2,(H,20,21,22)
InChIKeyQYBBSSAXOIZHKX-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.59
Rot. Bonds3

About 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126939251) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126939251
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)13-4-5-20-15(22-13)21-11-7-26-8-12(11)24-14(25)6-9-2-1-3-10(9)23-24/h4-6,11-12H,1-3,7-8H2,(H,20,21,22)
InChIKeyQYBBSSAXOIZHKX-UHFFFAOYSA-N
XLogP1.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126939251) is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCC2.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is QYBBSSAXOIZHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)13-4-5-20-15(22-13)21-11-7-26-8-12(11)24-14(25)6-9-2-1-3-10(9)23-24/h4-6,11-12H,1-3,7-8H2,(H,20,21,22).
What are the key properties of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 367.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126939251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).