tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate

C18H21F3N6O2 — CID 172634971

IUPACtert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nccnc2Nc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H21F3N6O2/c1-17(2,3)29-16(28)27-9-12(10-27)26-15-14(22-6-7-23-15)25-11-4-5-13(24-8-11)18(19,20)21/h4-8,12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIXKYEXHYMLVSOF-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate (PubChem CID 172634971) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
PubChem CID172634971
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Nametert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nccnc2Nc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H21F3N6O2/c1-17(2,3)29-16(28)27-9-12(10-27)26-15-14(22-6-7-23-15)25-11-4-5-13(24-8-11)18(19,20)21/h4-8,12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIXKYEXHYMLVSOF-UHFFFAOYSA-N
XLogP3.67
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322280
tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
CID 103645667
1-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 172634956
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-[(5-trimethylstannylpyrazin-2-yl)amino]azetidine-1-carboxylate
CID 169008754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate (CID 172634971) is tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nccnc2Nc2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is IXKYEXHYMLVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-17(2,3)29-16(28)27-9-12(10-27)26-15-14(22-6-7-23-15)25-11-4-5-13(24-8-11)18(19,20)21/h4-8,12H,9-10H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 172634971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).