(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H19F4N7O2 — CID 155540428

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C21H19F4N7O2/c1-12(22)15-10-34-19(33)32(15)16-5-8-26-18(28-16)29-20(6-7-20)17-27-11-31(30-17)14-4-2-3-13(9-14)21(23,24)25/h2-5,8-9,11-12,15H,6-7,10H2,1H3,(H,26,28,29)/t12-,15+/m0/s1
InChIKeyMAIVZKGGHHAYTB-SWLSCSKDSA-N
MW477.42 g/mol
LogP3.86
Rot. Bonds6

About (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 155540428) has the molecular formula C21H19F4N7O2 and a molecular weight of 477.42 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID155540428
Molecular FormulaC21H19F4N7O2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)n3)CC2)n1
InChIInChI=1S/C21H19F4N7O2/c1-12(22)15-10-34-19(33)32(15)16-5-8-26-18(28-16)29-20(6-7-20)17-27-11-31(30-17)14-4-2-3-13(9-14)21(23,24)25/h2-5,8-9,11-12,15H,6-7,10H2,1H3,(H,26,28,29)/t12-,15+/m0/s1
InChIKeyMAIVZKGGHHAYTB-SWLSCSKDSA-N
XLogP3.86
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]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-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 155540428) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)n3)CC2)n1.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is MAIVZKGGHHAYTB-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H19F4N7O2/c1-12(22)15-10-34-19(33)32(15)16-5-8-26-18(28-16)29-20(6-7-20)17-27-11-31(30-17)14-4-2-3-13(9-14)21(23,24)25/h2-5,8-9,11-12,15H,6-7,10H2,1H3,(H,26,28,29)/t12-,15+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 477.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[1-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]cyclopropyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 155540428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).