5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine

C18H20F4N8 — CID 163348541

IUPAC5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine
SMILESCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIInChI=1S/C18H20F4N8/c1-11-15(19)16(24-10-23-11)28(2)9-12-5-7-29(8-6-12)14-4-3-13-25-26-17(18(20,21)22)30(13)27-14/h3-4,10,12H,5-9H2,1-2H3
InChIKeyQWUMQRDVBHGBKQ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.73
Rot. Bonds4

About 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine

5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine (PubChem CID 163348541) has the molecular formula C18H20F4N8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine
PubChem CID163348541
Molecular FormulaC18H20F4N8
Molecular Weight424.41 g/mol
Exact Mass424.17
IUPAC Name5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine
SMILESCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIInChI=1S/C18H20F4N8/c1-11-15(19)16(24-10-23-11)28(2)9-12-5-7-29(8-6-12)14-4-3-13-25-26-17(18(20,21)22)30(13)27-14/h3-4,10,12H,5-9H2,1-2H3
InChIKeyQWUMQRDVBHGBKQ-UHFFFAOYSA-N
XLogP2.73
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine (CID 163348541) is 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine is Cc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F.
What is the InChIKey of 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine?
The InChIKey is QWUMQRDVBHGBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N8/c1-11-15(19)16(24-10-23-11)28(2)9-12-5-7-29(8-6-12)14-4-3-13-25-26-17(18(20,21)22)30(13)27-14/h3-4,10,12H,5-9H2,1-2H3.
What are the key properties of 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine?
5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine has a molecular weight of 424.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N,6-dimethyl-N-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 163348541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).