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

C23H23F3N6O3 — CID 90451882

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1
InChIInChI=1S/C23H23F3N6O3/c1-12-8-16(15-4-6-27-18(9-15)23(24,25)26)10-29-20(12)13(2)30-21-28-7-5-19(31-21)32-17(14(3)33)11-35-22(32)34/h4-10,13-14,17,33H,11H2,1-3H3,(H,28,30,31)/t13-,14+,17+/m0/s1
InChIKeySVDPLBBUVZHJFA-JJRVBVJISA-N
MW488.47 g/mol
LogP4.14
Rot. Bonds6

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

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90451882) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90451882
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1
InChIInChI=1S/C23H23F3N6O3/c1-12-8-16(15-4-6-27-18(9-15)23(24,25)26)10-29-20(12)13(2)30-21-28-7-5-19(31-21)32-17(14(3)33)11-35-22(32)34/h4-10,13-14,17,33H,11H2,1-3H3,(H,28,30,31)/t13-,14+,17+/m0/s1
InChIKeySVDPLBBUVZHJFA-JJRVBVJISA-N
XLogP4.14
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90451882) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is Cc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is SVDPLBBUVZHJFA-JJRVBVJISA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-12-8-16(15-4-6-27-18(9-15)23(24,25)26)10-29-20(12)13(2)30-21-28-7-5-19(31-21)32-17(14(3)33)11-35-22(32)34/h4-10,13-14,17,33H,11H2,1-3H3,(H,28,30,31)/t13-,14+,17+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 488.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).