5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile

C22H19FN4O4 — CID 122482691

About 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile

5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile (PubChem CID 122482691) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile
• PubChem CID: 122482691
• Molecular Formula: C22H19FN4O4
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.14
• IUPAC Name: 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile
• SMILES: Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(C#N)c2)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C22H19FN4O4/c1-11-14-6-7-27(20(14)26-10-25-11)21-19-18(30-22(2,3)31-19)17(29-21)16(28)12-4-5-15(23)13(8-12)9-24/h4-8,10,17-19,21H,1-3H3/t17-,18-,19-,21-/m1/s1
• InChIKey: KXJTZXZTZLJQQZ-ANTGDGSKSA-N
• XLogP: 3.05
• TPSA: 99.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile (CID 122482691) is 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(C#N)c2)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile?

The InChIKey is KXJTZXZTZLJQQZ-ANTGDGSKSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-11-14-6-7-27(20(14)26-10-25-11)21-19-18(30-22(2,3)31-19)17(29-21)16(28)12-4-5-15(23)13(8-12)9-24/h4-8,10,17-19,21H,1-3H3/t17-,18-,19-,21-/m1/s1.

What are the key properties of 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile?

5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile has a molecular weight of 422.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).