2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone

C23H23F2N7O3 — CID 118023095

About 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone

2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone (PubChem CID 118023095) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone
• PubChem CID: 118023095
• Molecular Formula: C23H23F2N7O3
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone
• SMILES: Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)F)cn4C)n2)cc1CN1C[C@H](O)CO1
• InChI: InChI=1S/C23H23F2N7O3/c1-13-14(8-31-10-16(33)12-35-31)9-32(29-13)20-5-6-26-23(28-20)27-15-3-4-19-17(7-15)18(11-30(19)2)21(34)22(24)25/h3-7,9,11,16,22,33H,8,10,12H2,1-2H3,(H,26,27,28)/t16-/m0/s1
• InChIKey: BIYFOBJTTQVRAK-INIZCTEOSA-N
• XLogP: 2.76
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone?

The IUPAC name of 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone (CID 118023095) is 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone.

What is the SMILES notation for 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone?

The canonical SMILES for 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)F)cn4C)n2)cc1CN1C[C@H](O)CO1.

What is the InChIKey of 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone?

The InChIKey is BIYFOBJTTQVRAK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-13-14(8-31-10-16(33)12-35-31)9-32(29-13)20-5-6-26-23(28-20)27-15-3-4-19-17(7-15)18(11-30(19)2)21(34)22(24)25/h3-7,9,11,16,22,33H,8,10,12H2,1-2H3,(H,26,27,28)/t16-/m0/s1.

What are the key properties of 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone?

2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone has a molecular weight of 483.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]ethanone is sourced from PubChem (CID 118023095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).