2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C18H20F3N5O2 — CID 126936019

IUPAC2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3nccc(C(F)(F)F)n3)CC1)CCOC2
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)15-5-7-22-17(24-15)23-12-1-3-13(4-2-12)26-16(27)9-11-10-28-8-6-14(11)25-26/h5,7,9,12-13H,1-4,6,8,10H2,(H,22,23,24)
InChIKeyUPPNYUNBAXKDAM-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126936019) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
PubChem CID126936019
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3nccc(C(F)(F)F)n3)CC1)CCOC2
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)15-5-7-22-17(24-15)23-12-1-3-13(4-2-12)26-16(27)9-11-10-28-8-6-14(11)25-26/h5,7,9,12-13H,1-4,6,8,10H2,(H,22,23,24)
InChIKeyUPPNYUNBAXKDAM-UHFFFAOYSA-N
XLogP2.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.72
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]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126936019) is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(Nc3nccc(C(F)(F)F)n3)CC1)CCOC2.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The InChIKey is UPPNYUNBAXKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)15-5-7-22-17(24-15)23-12-1-3-13(4-2-12)26-16(27)9-11-10-28-8-6-14(11)25-26/h5,7,9,12-13H,1-4,6,8,10H2,(H,22,23,24).
What are the key properties of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 395.39 g/mol, XLogP of 2.72, 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]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126936019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).