[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone

C21H18F3N3O4 — CID 122482861

IUPAC[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)cc1)O[C@H]2n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C21H18F3N3O4/c1-21(2)30-16-15(14(28)10-3-5-11(22)6-4-10)29-20(17(16)31-21)27-8-7-12-13(18(23)24)25-9-26-19(12)27/h3-9,15-18,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeyKRUBWRVDOHWGQE-WOCWXWTJSA-N
MW433.39 g/mol
LogP3.81
Rot. Bonds4

About [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone

[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone (PubChem CID 122482861) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
PubChem CID122482861
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)cc1)O[C@H]2n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C21H18F3N3O4/c1-21(2)30-16-15(14(28)10-3-5-11(22)6-4-10)29-20(17(16)31-21)27-8-7-12-13(18(23)24)25-9-26-19(12)27/h3-9,15-18,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeyKRUBWRVDOHWGQE-WOCWXWTJSA-N
XLogP3.81
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone (CID 122482861) is [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)cc1)O[C@H]2n1ccc2c(C(F)F)ncnc21.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
The InChIKey is KRUBWRVDOHWGQE-WOCWXWTJSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-21(2)30-16-15(14(28)10-3-5-11(22)6-4-10)29-20(17(16)31-21)27-8-7-12-13(18(23)24)25-9-26-19(12)27/h3-9,15-18,20H,1-2H3/t15-,16-,17-,20-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone?
[(3aR,4R,6S,6aS)-4-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 433.39 g/mol, XLogP of 3.81, 4 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-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 122482861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).