(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

C23H23F3N6O2 — CID 170538371

IUPAC(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(N)c(F)c(F)c1
InChIInChI=1S/C23H23F3N6O2/c1-11-6-18(29-9-15(11)14-7-16(25)21(26)17(27)8-14)13(3)30-22-28-5-4-20(31-22)32-19(12(2)24)10-34-23(32)33/h4-9,12-13,19H,10,27H2,1-3H3,(H,28,30,31)/t12-,13-,19+/m0/s1
InChIKeyGXPCGBLKHOSPMO-WTOJCKNJSA-N
MW472.47 g/mol
LogP4.56
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 170538371) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID170538371
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(N)c(F)c(F)c1
InChIInChI=1S/C23H23F3N6O2/c1-11-6-18(29-9-15(11)14-7-16(25)21(26)17(27)8-14)13(3)30-22-28-5-4-20(31-22)32-19(12(2)24)10-34-23(32)33/h4-9,12-13,19H,10,27H2,1-3H3,(H,28,30,31)/t12-,13-,19+/m0/s1
InChIKeyGXPCGBLKHOSPMO-WTOJCKNJSA-N
XLogP4.56
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 170538371) is (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1cc(N)c(F)c(F)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is GXPCGBLKHOSPMO-WTOJCKNJSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-11-6-18(29-9-15(11)14-7-16(25)21(26)17(27)8-14)13(3)30-22-28-5-4-20(31-22)32-19(12(2)24)10-34-23(32)33/h4-9,12-13,19H,10,27H2,1-3H3,(H,28,30,31)/t12-,13-,19+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 472.47 g/mol, XLogP of 4.56, 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-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 170538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).