2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile

C20H16F3N9O3S — CID 67458651

IUPAC2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
SMILESCOc1ncc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(S(=O)(=O)C(F)(F)F)C4)c3)n2)cn1
InChIInChI=1S/C20H16F3N9O3S/c1-35-18-26-7-13(8-27-18)15-6-16-25-4-5-31(16)17(29-15)14-9-28-32(10-14)19(2-3-24)11-30(12-19)36(33,34)20(21,22)23/h4-10H,2,11-12H2,1H3
InChIKeyNOTRLIIDQVQFTF-UHFFFAOYSA-N
MW519.47 g/mol
LogP1.83
Rot. Bonds6

About 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile

2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile (PubChem CID 67458651) has the molecular formula C20H16F3N9O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
PubChem CID67458651
Molecular FormulaC20H16F3N9O3S
Molecular Weight519.47 g/mol
Exact Mass519.10
IUPAC Name2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
SMILESCOc1ncc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(S(=O)(=O)C(F)(F)F)C4)c3)n2)cn1
InChIInChI=1S/C20H16F3N9O3S/c1-35-18-26-7-13(8-27-18)15-6-16-25-4-5-31(16)17(29-15)14-9-28-32(10-14)19(2-3-24)11-30(12-19)36(33,34)20(21,22)23/h4-10H,2,11-12H2,1H3
InChIKeyNOTRLIIDQVQFTF-UHFFFAOYSA-N
XLogP1.83
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(Imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 53261748
3-[1-(2-Methoxyethyl)pyrazol-4-yl]-2-methyl-8-pyridin-4-ylimidazo[1,2-a]pyrazine
CID 69941756
4-[3-[1-(2-Methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71138992
3-[1-(2-Methoxyethyl)pyrazol-4-yl]-2-methyl-8-pyridin-3-ylimidazo[1,2-a]pyrazine
CID 71139084
CID 146591648
CID 146591648
7-[[2-(3-Fluoropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-2-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11154335
2-[1-(8-Propyl-[1,2,4]triazolo[1,5-C]pyrimidin-7-ylmethyl)-1H-imidazol-2-YL]-nicotinonitrile
CID 11175335
2-Fluoromethyl-7-[2-(3-fluoro-pyridin-2-YL)-imidazol-1-ylmethyl]-8-propyl-[1,2,4]triazolo[1,5-C]pyrimidine
CID 11210875
6-[1-[(2-Methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11222074
6-[1-[[2-(Methoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11280682
2-(Difluoromethyl)-7-[[2-(3-fluoropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11326654
2-[1-[[8-(3-Fluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-3-carbonitrile
CID 11337408

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile (CID 67458651) is 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile is COc1ncc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(S(=O)(=O)C(F)(F)F)C4)c3)n2)cn1.
What is the InChIKey of 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?
The InChIKey is NOTRLIIDQVQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N9O3S/c1-35-18-26-7-13(8-27-18)15-6-16-25-4-5-31(16)17(29-15)14-9-28-32(10-14)19(2-3-24)11-30(12-19)36(33,34)20(21,22)23/h4-10H,2,11-12H2,1H3.
What are the key properties of 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile has a molecular weight of 519.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[7-(2-methoxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67458651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).