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

C20H25F3N6O2 — CID 126938398

IUPAC2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCOC2
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)17-4-6-24-19(26-17)25-12-15-3-1-2-7-28(15)8-9-29-18(30)11-14-13-31-10-5-16(14)27-29/h4,6,11,15H,1-3,5,7-10,12-13H2,(H,24,25,26)
InChIKeyBIIBYEDNQRFNBX-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.09
Rot. Bonds6

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

2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126938398) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
PubChem CID126938398
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCOC2
InChIInChI=1S/C20H25F3N6O2/c21-20(22,23)17-4-6-24-19(26-17)25-12-15-3-1-2-7-28(15)8-9-29-18(30)11-14-13-31-10-5-16(14)27-29/h4,6,11,15H,1-3,5,7-10,12-13H2,(H,24,25,26)
InChIKeyBIIBYEDNQRFNBX-UHFFFAOYSA-N
XLogP2.09
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 71052749
[(E)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl] 4-(4-cyanopyrimidin-2-yl)piperazine-1-carboxylate
CID 169596667
N-[(E)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 169596669
N-[(E,4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 169597033
[(E,4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl] 4-(4-cyanopyrimidin-2-yl)piperazine-1-carboxylate
CID 169597037
2-(2-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126914865
2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl}methyl)-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126925107
2-({1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl}methyl)-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126925153
2-(Propan-2-yl)-6-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one
CID 126931096
2-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
CID 126935384
2-(4-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126935711
2-{4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl}-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126936013

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126938398) is 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCOC2.
What is the InChIKey of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The InChIKey is BIIBYEDNQRFNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c21-20(22,23)17-4-6-24-19(26-17)25-12-15-3-1-2-7-28(15)8-9-29-18(30)11-14-13-31-10-5-16(14)27-29/h4,6,11,15H,1-3,5,7-10,12-13H2,(H,24,25,26).
What are the key properties of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 438.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).