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

C18H20ClF2N5O3 — CID 90452025

IUPAC(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H20ClF2N5O3/c1-9(11-6-12(19)15(23-7-11)18(3,20)21)24-16-22-5-4-14(25-16)26-13(10(2)27)8-29-17(26)28/h4-7,9-10,13,27H,8H2,1-3H3,(H,22,24,25)/t9-,10+,13+/m0/s1
InChIKeyVGQWNJKQUWZUBN-OPQQBVKSSA-N
MW427.84 g/mol
LogP3.52
Rot. Bonds6

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

(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452025) has the molecular formula C18H20ClF2N5O3 and a molecular weight of 427.84 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90452025
Molecular FormulaC18H20ClF2N5O3
Molecular Weight427.84 g/mol
Exact Mass427.12
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H20ClF2N5O3/c1-9(11-6-12(19)15(23-7-11)18(3,20)21)24-16-22-5-4-14(25-16)26-13(10(2)27)8-29-17(26)28/h4-7,9-10,13,27H,8H2,1-3H3,(H,22,24,25)/t9-,10+,13+/m0/s1
InChIKeyVGQWNJKQUWZUBN-OPQQBVKSSA-N
XLogP3.52
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452025) is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(C(C)(F)F)c(Cl)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is VGQWNJKQUWZUBN-OPQQBVKSSA-N. The full InChI is InChI=1S/C18H20ClF2N5O3/c1-9(11-6-12(19)15(23-7-11)18(3,20)21)24-16-22-5-4-14(25-16)26-13(10(2)27)8-29-17(26)28/h4-7,9-10,13,27H,8H2,1-3H3,(H,22,24,25)/t9-,10+,13+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 427.84 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).