3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile

C21H16F3N5O — CID 126961699

IUPAC3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIInChI=1S/C21H16F3N5O/c1-21(10-25)11-29(12-21)17-8-13(27-20(28-17)15-4-2-3-7-26-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9,11-12H2,1H3
InChIKeyQKPUKWQKXUUTOK-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.88
Rot. Bonds5

About 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile

3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile (PubChem CID 126961699) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile
PubChem CID126961699
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIInChI=1S/C21H16F3N5O/c1-21(10-25)11-29(12-21)17-8-13(27-20(28-17)15-4-2-3-7-26-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9,11-12H2,1H3
InChIKeyQKPUKWQKXUUTOK-UHFFFAOYSA-N
XLogP3.88
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile (CID 126961699) is 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile is CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1.
What is the InChIKey of 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile?
The InChIKey is QKPUKWQKXUUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-21(10-25)11-29(12-21)17-8-13(27-20(28-17)15-4-2-3-7-26-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9,11-12H2,1H3.
What are the key properties of 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile?
3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile has a molecular weight of 411.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 126961699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).