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

C20H17ClFN3O4 — CID 122482753

IUPAC[(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2cncnc21
InChIInChI=1S/C20H17ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,15-17,19H,1-2H3/t15-,16-,17-,19-/m1/s1
InChIKeyCLAHQZSXLGKCFT-YWTNHNAXSA-N
MW417.82 g/mol
LogP3.52
Rot. Bonds3

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

[(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone (PubChem CID 122482753) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
PubChem CID122482753
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name[(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2cncnc21
InChIInChI=1S/C20H17ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,15-17,19H,1-2H3/t15-,16-,17-,19-/m1/s1
InChIKeyCLAHQZSXLGKCFT-YWTNHNAXSA-N
XLogP3.52
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone (CID 122482753) is [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2cncnc21.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The InChIKey is CLAHQZSXLGKCFT-YWTNHNAXSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,15-17,19H,1-2H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
[(3aR,4R,6S,6aS)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone has a molecular weight of 417.82 g/mol, XLogP of 3.52, 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)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 122482753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).