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

C18H19ClF3N5O3 — CID 90452033

IUPAC(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H19ClF3N5O3/c1-8(10-4-11(19)14(23-5-10)18(3,21)22)25-16-24-6-12(20)15(26-16)27-13(9(2)28)7-30-17(27)29/h4-6,8-9,13,28H,7H2,1-3H3,(H,24,25,26)/t8-,9+,13+/m0/s1
InChIKeyFXEUSGVGTLCLKW-IGJMFERPSA-N
MW445.83 g/mol
LogP3.65
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452033) has the molecular formula C18H19ClF3N5O3 and a molecular weight of 445.83 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90452033
Molecular FormulaC18H19ClF3N5O3
Molecular Weight445.83 g/mol
Exact Mass445.11
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H19ClF3N5O3/c1-8(10-4-11(19)14(23-5-10)18(3,21)22)25-16-24-6-12(20)15(26-16)27-13(9(2)28)7-30-17(27)29/h4-6,8-9,13,28H,7H2,1-3H3,(H,24,25,26)/t8-,9+,13+/m0/s1
InChIKeyFXEUSGVGTLCLKW-IGJMFERPSA-N
XLogP3.65
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452033) is (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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(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]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is FXEUSGVGTLCLKW-IGJMFERPSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3/c1-8(10-4-11(19)14(23-5-10)18(3,21)22)25-16-24-6-12(20)15(26-16)27-13(9(2)28)7-30-17(27)29/h4-6,8-9,13,28H,7H2,1-3H3,(H,24,25,26)/t8-,9+,13+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-chloro-6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 445.83 g/mol, XLogP of 3.65, 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]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).