azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone

C20H17F3N6O — CID 118249424

IUPACazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1
InChIInChI=1S/C20H17F3N6O/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28)
InChIKeyQPXZMWHYWUJSEY-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.85
Rot. Bonds4

About azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone

azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone (PubChem CID 118249424) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone
PubChem CID118249424
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Nameazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1
InChIInChI=1S/C20H17F3N6O/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28)
InChIKeyQPXZMWHYWUJSEY-UHFFFAOYSA-N
XLogP3.85
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone?
The IUPAC name of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone (CID 118249424) is azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone.
What is the SMILES notation for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone?
The canonical SMILES for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone is Cc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1.
What is the InChIKey of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone?
The InChIKey is QPXZMWHYWUJSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28).
What are the key properties of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone?
azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone has a molecular weight of 414.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone is sourced from PubChem (CID 118249424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).