methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate

C19H22F3N5O2 — CID 169131246

IUPACmethyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate
SMILESCOC(=O)CN1CC2(C1)CN(c1cc(C(F)(F)F)c(C#N)c(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C19H22F3N5O2/c1-12-3-4-27(12)17-13(6-23)14(19(20,21)22)5-15(24-17)26-10-18(11-26)8-25(9-18)7-16(28)29-2/h5,12H,3-4,7-11H2,1-2H3/t12-/m0/s1
InChIKeyRZCXUIOPRANDQJ-LBPRGKRZSA-N
MW409.41 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate

methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate (PubChem CID 169131246) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate
PubChem CID169131246
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Namemethyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate
SMILESCOC(=O)CN1CC2(C1)CN(c1cc(C(F)(F)F)c(C#N)c(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C19H22F3N5O2/c1-12-3-4-27(12)17-13(6-23)14(19(20,21)22)5-15(24-17)26-10-18(11-26)8-25(9-18)7-16(28)29-2/h5,12H,3-4,7-11H2,1-2H3/t12-/m0/s1
InChIKeyRZCXUIOPRANDQJ-LBPRGKRZSA-N
XLogP1.87
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate?
The IUPAC name of methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate (CID 169131246) is methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate is COC(=O)CN1CC2(C1)CN(c1cc(C(F)(F)F)c(C#N)c(N3CC[C@@H]3C)n1)C2.
What is the InChIKey of methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate?
The InChIKey is RZCXUIOPRANDQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-12-3-4-27(12)17-13(6-23)14(19(20,21)22)5-15(24-17)26-10-18(11-26)8-25(9-18)7-16(28)29-2/h5,12H,3-4,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate?
methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate has a molecular weight of 409.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate is sourced from PubChem (CID 169131246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).