1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde

C22H21F2N7O3 — CID 174987977

About 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde

1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde (PubChem CID 174987977) has the molecular formula C22H21F2N7O3 and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde
• PubChem CID: 174987977
• Molecular Formula: C22H21F2N7O3
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde
• SMILES: O=Cc1cn(CC(F)F)c2ccc(Nc3nccc(-n4cc(CN5CC(O)CO5)cn4)n3)cc12
• InChI: InChI=1S/C22H21F2N7O3/c23-20(24)11-29-9-15(12-32)18-5-16(1-2-19(18)29)27-22-25-4-3-21(28-22)31-8-14(6-26-31)7-30-10-17(33)13-34-30/h1-6,8-9,12,17,20,33H,7,10-11,13H2,(H,25,27,28)
• InChIKey: GFMWHLBSPVNSEV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde?

The IUPAC name of 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde (CID 174987977) is 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde.

What is the SMILES notation for 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde?

The canonical SMILES for 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde is O=Cc1cn(CC(F)F)c2ccc(Nc3nccc(-n4cc(CN5CC(O)CO5)cn4)n3)cc12.

What is the InChIKey of 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde?

The InChIKey is GFMWHLBSPVNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3/c23-20(24)11-29-9-15(12-32)18-5-16(1-2-19(18)29)27-22-25-4-3-21(28-22)31-8-14(6-26-31)7-30-10-17(33)13-34-30/h1-6,8-9,12,17,20,33H,7,10-11,13H2,(H,25,27,28).

What are the key properties of 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde?

1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde has a molecular weight of 469.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde is sourced from PubChem (CID 174987977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).