2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C22H23F2N9O — CID 123540441

IUPAC2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[H]/N=C/C(/C=N/C1COC1)c1cc2nccn2c(-c2cnn(C3(CC#N)CN(CC(F)F)C3)c2)n1
InChIInChI=1S/C22H23F2N9O/c23-19(24)10-31-13-22(14-31,1-2-25)33-9-16(8-29-33)21-30-18(5-20-27-3-4-32(20)21)15(6-26)7-28-17-11-34-12-17/h3-9,15,17,19,26H,1,10-14H2/b26-6+,28-7+
InChIKeyQUXPKSDYTOFFBP-YXKKBRPYSA-N
MW467.48 g/mol
LogP1.99
Rot. Bonds9

About 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123540441) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID123540441
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[H]/N=C/C(/C=N/C1COC1)c1cc2nccn2c(-c2cnn(C3(CC#N)CN(CC(F)F)C3)c2)n1
InChIInChI=1S/C22H23F2N9O/c23-19(24)10-31-13-22(14-31,1-2-25)33-9-16(8-29-33)21-30-18(5-20-27-3-4-32(20)21)15(6-26)7-28-17-11-34-12-17/h3-9,15,17,19,26H,1,10-14H2/b26-6+,28-7+
InChIKeyQUXPKSDYTOFFBP-YXKKBRPYSA-N
XLogP1.99
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123540441) is 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is [H]/N=C/C(/C=N/C1COC1)c1cc2nccn2c(-c2cnn(C3(CC#N)CN(CC(F)F)C3)c2)n1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is QUXPKSDYTOFFBP-YXKKBRPYSA-N. The full InChI is InChI=1S/C22H23F2N9O/c23-19(24)10-31-13-22(14-31,1-2-25)33-9-16(8-29-33)21-30-18(5-20-27-3-4-32(20)21)15(6-26)7-28-17-11-34-12-17/h3-9,15,17,19,26H,1,10-14H2/b26-6+,28-7+.
What are the key properties of 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 467.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)-3-[4-[7-[1-imino-3-(oxetan-3-ylimino)propan-2-yl]imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123540441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).