2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C20H25F3N6O — CID 126938077

IUPAC2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1cc(C(F)(F)F)ncn1)CCC2
InChIInChI=1S/C20H25F3N6O/c21-20(22,23)17-11-18(26-13-25-17)24-12-15-5-1-2-7-28(15)8-9-29-19(30)10-14-4-3-6-16(14)27-29/h10-11,13,15H,1-9,12H2,(H,24,25,26)
InChIKeyDGFRJBPDOXWQPH-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126938077) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126938077
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1cc(C(F)(F)F)ncn1)CCC2
InChIInChI=1S/C20H25F3N6O/c21-20(22,23)17-11-18(26-13-25-17)24-12-15-5-1-2-7-28(15)8-9-29-19(30)10-14-4-3-6-16(14)27-29/h10-11,13,15H,1-9,12H2,(H,24,25,26)
InChIKeyDGFRJBPDOXWQPH-UHFFFAOYSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126938077) is 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1cc(C(F)(F)F)ncn1)CCC2.
What is the InChIKey of 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is DGFRJBPDOXWQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c21-20(22,23)17-11-18(26-13-25-17)24-12-15-5-1-2-7-28(15)8-9-29-19(30)10-14-4-3-6-16(14)27-29/h10-11,13,15H,1-9,12H2,(H,24,25,26).
What are the key properties of 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 422.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126938077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).