(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

C23H18F7N5O2 — CID 90415540

IUPAC(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(F)c(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C23H18F7N5O2/c1-10(24)18-9-37-22(36)35(18)20-17(27)8-32-21(34-20)33-11(2)13-6-16(26)14(7-15(13)25)12-3-4-31-19(5-12)23(28,29)30/h3-8,10-11,18H,9H2,1-2H3,(H,32,33,34)/t10-,11-,18+/m0/s1
InChIKeyJCILPPAVJBIOFU-LDLUMPKVSA-N
MW529.42 g/mol
LogP5.83
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 90415540) has the molecular formula C23H18F7N5O2 and a molecular weight of 529.42 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID90415540
Molecular FormulaC23H18F7N5O2
Molecular Weight529.42 g/mol
Exact Mass529.13
IUPAC Name(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(F)c(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C23H18F7N5O2/c1-10(24)18-9-37-22(36)35(18)20-17(27)8-32-21(34-20)33-11(2)13-6-16(26)14(7-15(13)25)12-3-4-31-19(5-12)23(28,29)30/h3-8,10-11,18H,9H2,1-2H3,(H,32,33,34)/t10-,11-,18+/m0/s1
InChIKeyJCILPPAVJBIOFU-LDLUMPKVSA-N
XLogP5.83
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 90415540) is (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(F)c(-c2ccnc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is JCILPPAVJBIOFU-LDLUMPKVSA-N. The full InChI is InChI=1S/C23H18F7N5O2/c1-10(24)18-9-37-22(36)35(18)20-17(27)8-32-21(34-20)33-11(2)13-6-16(26)14(7-15(13)25)12-3-4-31-19(5-12)23(28,29)30/h3-8,10-11,18H,9H2,1-2H3,(H,32,33,34)/t10-,11-,18+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 529.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90415540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).