7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C21H22F3N7O4 — CID 166513307

About 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513307) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 g/mol. Its IUPAC name is 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513307
• Molecular Formula: C21H22F3N7O4
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.17
• IUPAC Name: 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CO[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C4COC4)nc3OC(C)C(F)(F)F)nc21
• InChI: InChI=1S/C21H22F3N7O4/c1-11(21(22,23)24)35-19-15(6-30(29-19)14-7-33-8-14)27-20-26-5-12-3-13(4-25)31(18(12)28-20)16-9-34-10-17(16)32-2/h3,5-6,11,14,16-17H,7-10H2,1-2H3,(H,26,27,28)/t11?,16-,17+/m1/s1
• InChIKey: SNFNTISPTXJJSU-FEZAJYJGSA-N
• XLogP: 2.73
• TPSA: 121.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513307) is 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CO[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C4COC4)nc3OC(C)C(F)(F)F)nc21.

What is the InChIKey of 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is SNFNTISPTXJJSU-FEZAJYJGSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c1-11(21(22,23)24)35-19-15(6-30(29-19)14-7-33-8-14)27-20-26-5-12-3-13(4-25)31(18(12)28-20)16-9-34-10-17(16)32-2/h3,5-6,11,14,16-17H,7-10H2,1-2H3,(H,26,27,28)/t11?,16-,17+/m1/s1.

What are the key properties of 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 493.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4R)-4-methoxyoxolan-3-yl]-2-[[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).