2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C17H18F3N5O2 — CID 126925153

IUPAC2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1cc(C(F)(F)F)ncn1)CCOC2
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-7-15(22-10-21-14)24-4-1-2-12(24)8-25-16(26)6-11-9-27-5-3-13(11)23-25/h6-7,10,12H,1-5,8-9H2
InChIKeyVTJZUHKETOKIOB-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.79
Rot. Bonds3

About 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126925153) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
PubChem CID126925153
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1cc(C(F)(F)F)ncn1)CCOC2
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-7-15(22-10-21-14)24-4-1-2-12(24)8-25-16(26)6-11-9-27-5-3-13(11)23-25/h6-7,10,12H,1-5,8-9H2
InChIKeyVTJZUHKETOKIOB-UHFFFAOYSA-N
XLogP1.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126925153) is 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CC1CCCN1c1cc(C(F)(F)F)ncn1)CCOC2.
What is the InChIKey of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The InChIKey is VTJZUHKETOKIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)14-7-15(22-10-21-14)24-4-1-2-12(24)8-25-16(26)6-11-9-27-5-3-13(11)23-25/h6-7,10,12H,1-5,8-9H2.
What are the key properties of 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 381.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).