3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one

C20H23ClF3N5O2 — CID 89489902

IUPAC3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C20H23ClF3N5O2/c1-10(11-7-12(21)14(25-8-11)20(6,23)24)27-16-26-9-13(22)15(28-16)29-17(30)31-19(4,5)18(29,2)3/h7-10H,1-6H3,(H,26,27,28)/t10-/m0/s1
InChIKeyOTCIAAUPNZXLFG-JTQLQIEISA-N
MW457.88 g/mol
LogP5.46
Rot. Bonds5

About 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one (PubChem CID 89489902) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
PubChem CID89489902
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C20H23ClF3N5O2/c1-10(11-7-12(21)14(25-8-11)20(6,23)24)27-16-26-9-13(22)15(28-16)29-17(30)31-19(4,5)18(29,2)3/h7-10H,1-6H3,(H,26,27,28)/t10-/m0/s1
InChIKeyOTCIAAUPNZXLFG-JTQLQIEISA-N
XLogP5.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one (CID 89489902) is 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1cnc(C(C)(F)F)c(Cl)c1.
What is the InChIKey of 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
The InChIKey is OTCIAAUPNZXLFG-JTQLQIEISA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-10(11-7-12(21)14(25-8-11)20(6,23)24)27-16-26-9-13(22)15(28-16)29-17(30)31-19(4,5)18(29,2)3/h7-10H,1-6H3,(H,26,27,28)/t10-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one has a molecular weight of 457.88 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).