[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone

C20H15ClF3N3O4 — CID 122482776

About [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone

[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone (PubChem CID 122482776) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
• PubChem CID: 122482776
• Molecular Formula: C20H15ClF3N3O4
• Molecular Weight: 453.80 g/mol
• Exact Mass: 453.07
• IUPAC Name: [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21
• InChI: InChI=1S/C20H15ClF3N3O4/c1-20(2)30-15-14(13(28)8-3-4-9(22)10(23)5-8)29-19(16(15)31-20)27-6-11(24)12-17(21)25-7-26-18(12)27/h3-7,14-16,19H,1-2H3/t14-,15-,16-,19-/m1/s1
• InChIKey: WSGIZLRXZGPJJP-YKTARERQSA-N
• XLogP: 3.80
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.80
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone?

The IUPAC name of [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone (CID 122482776) is [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone.

What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone?

The canonical SMILES for [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21.

What is the InChIKey of [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone?

The InChIKey is WSGIZLRXZGPJJP-YKTARERQSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c1-20(2)30-15-14(13(28)8-3-4-9(22)10(23)5-8)29-19(16(15)31-20)27-6-11(24)12-17(21)25-7-26-18(12)27/h3-7,14-16,19H,1-2H3/t14-,15-,16-,19-/m1/s1.

What are the key properties of [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone?

[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 453.80 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 122482776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).