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

C18H18ClF4N5O4 — CID 90414304

IUPAC(4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H18ClF4N5O4/c1-8(10-3-11(19)15(24-4-10)32-7-18(21,22)23)26-16-25-5-12(20)14(27-16)28-13(9(2)29)6-31-17(28)30/h3-5,8-9,13,29H,6-7H2,1-2H3,(H,25,26,27)/t8-,9+,13+/m0/s1
InChIKeyOGZGYYFXIANBIU-IGJMFERPSA-N
MW479.82 g/mol
LogP3.48
Rot. Bonds7

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

(4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90414304) has the molecular formula C18H18ClF4N5O4 and a molecular weight of 479.82 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90414304
Molecular FormulaC18H18ClF4N5O4
Molecular Weight479.82 g/mol
Exact Mass479.10
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H18ClF4N5O4/c1-8(10-3-11(19)15(24-4-10)32-7-18(21,22)23)26-16-25-5-12(20)14(27-16)28-13(9(2)29)6-31-17(28)30/h3-5,8-9,13,29H,6-7H2,1-2H3,(H,25,26,27)/t8-,9+,13+/m0/s1
InChIKeyOGZGYYFXIANBIU-IGJMFERPSA-N
XLogP3.48
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-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-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90414304) is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-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-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is OGZGYYFXIANBIU-IGJMFERPSA-N. The full InChI is InChI=1S/C18H18ClF4N5O4/c1-8(10-3-11(19)15(24-4-10)32-7-18(21,22)23)26-16-25-5-12(20)14(27-16)28-13(9(2)29)6-31-17(28)30/h3-5,8-9,13,29H,6-7H2,1-2H3,(H,25,26,27)/t8-,9+,13+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 479.82 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).