3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

C18H18ClF4N5O3 — CID 90347649

About 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 90347649) has the molecular formula C18H18ClF4N5O3 and a molecular weight of 463.82 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
• PubChem CID: 90347649
• Molecular Formula: C18H18ClF4N5O3
• Molecular Weight: 463.82 g/mol
• Exact Mass: 463.10
• IUPAC Name: 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
• SMILES: C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C18H18ClF4N5O3/c1-9(10-4-11(19)14(24-5-10)30-8-18(21,22)23)26-15-25-6-12(20)13(27-15)28-16(29)31-7-17(28,2)3/h4-6,9H,7-8H2,1-3H3,(H,25,26,27)/t9-/m0/s1
• InChIKey: AZJVWUSHCZOLKH-VIFPVBQESA-N
• XLogP: 4.51
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.82
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 90347649) is 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1.

What is the InChIKey of 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?

The InChIKey is AZJVWUSHCZOLKH-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18ClF4N5O3/c1-9(10-4-11(19)14(24-5-10)30-8-18(21,22)23)26-15-25-6-12(20)13(27-15)28-16(29)31-7-17(28,2)3/h4-6,9H,7-8H2,1-3H3,(H,25,26,27)/t9-/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?

3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 463.82 g/mol, XLogP of 4.51, 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-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).