3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one

C19H16ClF3N6O2 — CID 90415024

IUPAC3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2CF)n1)c1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C19H16ClF3N6O2/c1-10(16-7-28(9-25-16)11-2-3-14(22)13(20)4-11)26-18-24-6-15(23)17(27-18)29-12(5-21)8-31-19(29)30/h2-4,6-7,9-10,12H,5,8H2,1H3,(H,24,26,27)/t10-,12?/m0/s1
InChIKeyNVVSKMGWOOUBRS-NUHJPDEHSA-N
MW452.82 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 90415024) has the molecular formula C19H16ClF3N6O2 and a molecular weight of 452.82 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
PubChem CID90415024
Molecular FormulaC19H16ClF3N6O2
Molecular Weight452.82 g/mol
Exact Mass452.10
IUPAC Name3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2CF)n1)c1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C19H16ClF3N6O2/c1-10(16-7-28(9-25-16)11-2-3-14(22)13(20)4-11)26-18-24-6-15(23)17(27-18)29-12(5-21)8-31-19(29)30/h2-4,6-7,9-10,12H,5,8H2,1H3,(H,24,26,27)/t10-,12?/m0/s1
InChIKeyNVVSKMGWOOUBRS-NUHJPDEHSA-N
XLogP4.06
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
US9434719, 388 as TFA salt
CID 86269829
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 86269832
US9434719, 399 as TFA salt
CID 86270015
(S)-3-(2-(((S)-1-(1-(4-Chlorophenyl)-1H-imidazol-4-yl)ethyl)amino)-6-methylpyrimidin-4-yl)-4-cyclopropyloxazolidin-2-one
CID 86299415
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 90452084
US9434719, 450 as TFA salt
CID 90454346
(S)-3-(6-Chloro-2-(((S)-1-(1-(4-fluorophenyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidin-4-yl)-4-cyclopropyloxazolidin-2-one
CID 118716664
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 130356715
(S)-1-(2-((1-(1-(4-chlorophenyl)-1H-imidazol-4-yl)cyclopropyl)amino)pyrimidin-4-yl)-5-isopropyl imidazolidine-2-one
CID 130469646
(4S)-3-[2-[[1-[1-(4-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 141492780
(4R)-3-[2-[[(1S)-1-(7-chloro-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 151050871

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (CID 90415024) is 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OCC2CF)n1)c1cn(-c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is NVVSKMGWOOUBRS-NUHJPDEHSA-N. The full InChI is InChI=1S/C19H16ClF3N6O2/c1-10(16-7-28(9-25-16)11-2-3-14(22)13(20)4-11)26-18-24-6-15(23)17(27-18)29-12(5-21)8-31-19(29)30/h2-4,6-7,9-10,12H,5,8H2,1H3,(H,24,26,27)/t10-,12?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 452.82 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 90415024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).