1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one

C16H16F3N9O — CID 126946046

IUPAC1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
SMILESCN1CCN(c2cnn(C3CN(c4ccc5nnc(C(F)(F)F)n5n4)C3)c2)C1=O
InChIInChI=1S/C16H16F3N9O/c1-24-4-5-26(15(24)29)10-6-20-27(9-10)11-7-25(8-11)13-3-2-12-21-22-14(16(17,18)19)28(12)23-13/h2-3,6,9,11H,4-5,7-8H2,1H3
InChIKeyDVHMQOIRIMYUGN-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.27
Rot. Bonds3

About 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one

1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one (PubChem CID 126946046) has the molecular formula C16H16F3N9O and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
PubChem CID126946046
Molecular FormulaC16H16F3N9O
Molecular Weight407.36 g/mol
Exact Mass407.14
IUPAC Name1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
SMILESCN1CCN(c2cnn(C3CN(c4ccc5nnc(C(F)(F)F)n5n4)C3)c2)C1=O
InChIInChI=1S/C16H16F3N9O/c1-24-4-5-26(15(24)29)10-6-20-27(9-10)11-7-25(8-11)13-3-2-12-21-22-14(16(17,18)19)28(12)23-13/h2-3,6,9,11H,4-5,7-8H2,1H3
InChIKeyDVHMQOIRIMYUGN-UHFFFAOYSA-N
XLogP1.27
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one?
The IUPAC name of 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one (CID 126946046) is 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one.
What is the SMILES notation for 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one?
The canonical SMILES for 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one is CN1CCN(c2cnn(C3CN(c4ccc5nnc(C(F)(F)F)n5n4)C3)c2)C1=O.
What is the InChIKey of 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one?
The InChIKey is DVHMQOIRIMYUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N9O/c1-24-4-5-26(15(24)29)10-6-20-27(9-10)11-7-25(8-11)13-3-2-12-21-22-14(16(17,18)19)28(12)23-13/h2-3,6,9,11H,4-5,7-8H2,1H3.
What are the key properties of 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one?
1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one has a molecular weight of 407.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one is sourced from PubChem (CID 126946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).