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

C23H21F5N6O2 — CID 90416554

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C23H21F5N6O2/c1-11-6-17(30-8-15(11)14-4-5-29-19(7-14)23(26,27)28)13(3)32-21-31-9-16(25)20(33-21)34-18(12(2)24)10-36-22(34)35/h4-9,12-13,18H,10H2,1-3H3,(H,31,32,33)/t12-,13-,18+/m0/s1
InChIKeyGRPUGQNJIJGTSU-ZJNRKIDTSA-N
MW508.45 g/mol
LogP5.26
Rot. Bonds6

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

(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90416554) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90416554
Molecular FormulaC23H21F5N6O2
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C23H21F5N6O2/c1-11-6-17(30-8-15(11)14-4-5-29-19(7-14)23(26,27)28)13(3)32-21-31-9-16(25)20(33-21)34-18(12(2)24)10-36-22(34)35/h4-9,12-13,18H,10H2,1-3H3,(H,31,32,33)/t12-,13-,18+/m0/s1
InChIKeyGRPUGQNJIJGTSU-ZJNRKIDTSA-N
XLogP5.26
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90416554) is (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-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-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is Cc1cc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is GRPUGQNJIJGTSU-ZJNRKIDTSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c1-11-6-17(30-8-15(11)14-4-5-29-19(7-14)23(26,27)28)13(3)32-21-31-9-16(25)20(33-21)34-18(12(2)24)10-36-22(34)35/h4-9,12-13,18H,10H2,1-3H3,(H,31,32,33)/t12-,13-,18+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 508.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90416554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).