2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C32H35F3N8O4 — CID 138576589

IUPAC2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H35F3N8O4/c1-20(33)30(44)43-10-8-27(32(34,35)19-43)47-26-5-3-21(15-22(26)16-36)24-7-9-37-31(38-24)40-28-6-4-25(29(39-28)45-2)42-13-11-41(12-14-42)23-17-46-18-23/h3-7,9,15,20,23,27H,8,10-14,17-19H2,1-2H3,(H,37,38,39,40)
InChIKeyFDPZUSVFFRKDAQ-UHFFFAOYSA-N
MW652.68 g/mol
LogP3.66
Rot. Bonds9

About 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576589) has the molecular formula C32H35F3N8O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138576589
Molecular FormulaC32H35F3N8O4
Molecular Weight652.68 g/mol
Exact Mass652.27
IUPAC Name2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H35F3N8O4/c1-20(33)30(44)43-10-8-27(32(34,35)19-43)47-26-5-3-21(15-22(26)16-36)24-7-9-37-31(38-24)40-28-6-4-25(29(39-28)45-2)42-13-11-41(12-14-42)23-17-46-18-23/h3-7,9,15,20,23,27H,8,10-14,17-19H2,1-2H3,(H,37,38,39,40)
InChIKeyFDPZUSVFFRKDAQ-UHFFFAOYSA-N
XLogP3.66
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138576589) is 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is FDPZUSVFFRKDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O4/c1-20(33)30(44)43-10-8-27(32(34,35)19-43)47-26-5-3-21(15-22(26)16-36)24-7-9-37-31(38-24)40-28-6-4-25(29(39-28)45-2)42-13-11-41(12-14-42)23-17-46-18-23/h3-7,9,15,20,23,27H,8,10-14,17-19H2,1-2H3,(H,37,38,39,40).
What are the key properties of 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 652.68 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-(2-fluoropropanoyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).