N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide

C18H14F3N7O2 — CID 177028436

IUPACN-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccnnc1)c1ncncc1N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H14F3N7O2/c19-18(20,21)11-1-3-23-15(5-11)30-13-8-28(9-13)14-7-22-10-24-16(14)17(29)27-12-2-4-25-26-6-12/h1-7,10,13H,8-9H2,(H,25,27,29)
InChIKeyKAJGIEKLBWMROI-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.20
Rot. Bonds5

About N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide

N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 177028436) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide
PubChem CID177028436
Molecular FormulaC18H14F3N7O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC NameN-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccnnc1)c1ncncc1N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H14F3N7O2/c19-18(20,21)11-1-3-23-15(5-11)30-13-8-28(9-13)14-7-22-10-24-16(14)17(29)27-12-2-4-25-26-6-12/h1-7,10,13H,8-9H2,(H,25,27,29)
InChIKeyKAJGIEKLBWMROI-UHFFFAOYSA-N
XLogP2.20
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide (CID 177028436) is N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide is O=C(Nc1ccnnc1)c1ncncc1N1CC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is KAJGIEKLBWMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O2/c19-18(20,21)11-1-3-23-15(5-11)30-13-8-28(9-13)14-7-22-10-24-16(14)17(29)27-12-2-4-25-26-6-12/h1-7,10,13H,8-9H2,(H,25,27,29).
What are the key properties of N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide?
N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 177028436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).