(2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C29H37F2N5O3 — CID 147384534

About (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147384534) has the molecular formula C29H37F2N5O3 and a molecular weight of 541.64 g/mol. Its IUPAC name is (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 147384534
• Molecular Formula: C29H37F2N5O3
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.29
• IUPAC Name: (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNC[C@H](O)COc1ccc(F)c(-c2nc(C[C@H]3CCN(C4CC4)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C29H37F2N5O3/c1-16-26(11-19-9-10-36(14-25(19)31)20-5-6-20)33-29(34-28(16)27-17(2)35-39-18(27)3)23-12-22(7-8-24(23)30)38-15-21(37)13-32-4/h7-8,12,19-21,25,32,37H,5-6,9-11,13-15H2,1-4H3/t19-,21+,25-/m1/s1
• InChIKey: DLQIFSLROGPDEG-FZOAFFARSA-N
• XLogP: 4.19
• TPSA: 96.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 147384534) is (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@H](O)COc1ccc(F)c(-c2nc(C[C@H]3CCN(C4CC4)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is DLQIFSLROGPDEG-FZOAFFARSA-N. The full InChI is InChI=1S/C29H37F2N5O3/c1-16-26(11-19-9-10-36(14-25(19)31)20-5-6-20)33-29(34-28(16)27-17(2)35-39-18(27)3)23-12-22(7-8-24(23)30)38-15-21(37)13-32-4/h7-8,12,19-21,25,32,37H,5-6,9-11,13-15H2,1-4H3/t19-,21+,25-/m1/s1.

What are the key properties of (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?

(2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 541.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147384534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).