[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C26H27F2N9O3 — CID 169274014

IUPAC[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6cc(F)c(F)cc6C5)nc4)o3)C2)nn1
InChIInChI=1S/C26H27F2N9O3/c1-26(2,3)23(38)39-13-37-12-21(32-35-37)17-10-36(11-17)25-34-33-22(40-25)16-8-29-24(30-9-16)31-18-4-14-6-19(27)20(28)7-15(14)5-18/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3,(H,29,30,31)
InChIKeyWGWYYDUOFLRFGF-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.13
Rot. Bonds7

About [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 169274014) has the molecular formula C26H27F2N9O3 and a molecular weight of 551.56 g/mol. Its IUPAC name is [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID169274014
Molecular FormulaC26H27F2N9O3
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC Name[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6cc(F)c(F)cc6C5)nc4)o3)C2)nn1
InChIInChI=1S/C26H27F2N9O3/c1-26(2,3)23(38)39-13-37-12-21(32-35-37)17-10-36(11-17)25-34-33-22(40-25)16-8-29-24(30-9-16)31-18-4-14-6-19(27)20(28)7-15(14)5-18/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3,(H,29,30,31)
InChIKeyWGWYYDUOFLRFGF-UHFFFAOYSA-N
XLogP3.13
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 169273968
[4-[1-[5-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 169273887
1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid
CID 169273963
methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate
CID 169273943
[4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 169274008
N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 169273864
ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate
CID 169273988
N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 169273981
N-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 169273871
N-(5-bromo-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-fluoro-3-(2H-triazol-4-yl)azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 174173708
[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl] cyclopropanecarboxylate
CID 175289369
2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid
CID 170695471

Frequently Asked Questions

What is the IUPAC name of [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 169274014) is [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4cnc(NC5Cc6cc(F)c(F)cc6C5)nc4)o3)C2)nn1.
What is the InChIKey of [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WGWYYDUOFLRFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O3/c1-26(2,3)23(38)39-13-37-12-21(32-35-37)17-10-36(11-17)25-34-33-22(40-25)16-8-29-24(30-9-16)31-18-4-14-6-19(27)20(28)7-15(14)5-18/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3,(H,29,30,31).
What are the key properties of [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 551.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169274014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).