[(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]-(3,4-difluorophenyl)methanone

C21H17F4N3O4 — CID 122482834

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]-(3,4-difluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C21H17F4N3O4/c1-21(2)31-16-15(14(29)9-3-4-11(22)12(23)7-9)30-20(17(16)32-21)28-6-5-10-13(18(24)25)26-8-27-19(10)28/h3-8,15-18,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeyVAVNVJGPIWTLOU-WOCWXWTJSA-N
MW451.38 g/mol
LogP3.95
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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone (PubChem CID 122482834) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone
PubChem CID122482834
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
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]-(3,4-difluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C21H17F4N3O4/c1-21(2)31-16-15(14(29)9-3-4-11(22)12(23)7-9)30-20(17(16)32-21)28-6-5-10-13(18(24)25)26-8-27-19(10)28/h3-8,15-18,20H,1-2H3/t15-,16-,17-,20-/m1/s1
InChIKeyVAVNVJGPIWTLOU-WOCWXWTJSA-N
XLogP3.95
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.95
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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone (CID 122482834) 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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)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]-(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]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]-(3,4-difluorophenyl)methanone?
The InChIKey is VAVNVJGPIWTLOU-WOCWXWTJSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-21(2)31-16-15(14(29)9-3-4-11(22)12(23)7-9)30-20(17(16)32-21)28-6-5-10-13(18(24)25)26-8-27-19(10)28/h3-8,15-18,20H,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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone has a molecular weight of 451.38 g/mol, XLogP of 3.95, 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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 122482834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).