(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]dioxole-6-carbaldehyde

C14H13ClFN3O4 — CID 130418749

IUPAC(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]dioxole-6-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C14H13ClFN3O4/c1-14(2)22-9-7(4-20)21-13(10(9)23-14)19-3-6(16)8-11(15)17-5-18-12(8)19/h3-5,7,9-10,13H,1-2H3/t7-,9-,10-,13-/m1/s1
InChIKeyDBKBOYUZLWEMDR-QYVSTXNMSA-N
MW341.73 g/mol
LogP1.84
Rot. Bonds2

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]dioxole-6-carbaldehyde

(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]dioxole-6-carbaldehyde (PubChem CID 130418749) has the molecular formula C14H13ClFN3O4 and a molecular weight of 341.73 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]dioxole-6-carbaldehyde.

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]dioxole-6-carbaldehyde
PubChem CID130418749
Molecular FormulaC14H13ClFN3O4
Molecular Weight341.73 g/mol
Exact Mass341.06
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]dioxole-6-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C14H13ClFN3O4/c1-14(2)22-9-7(4-20)21-13(10(9)23-14)19-3-6(16)8-11(15)17-5-18-12(8)19/h3-5,7,9-10,13H,1-2H3/t7-,9-,10-,13-/m1/s1
InChIKeyDBKBOYUZLWEMDR-QYVSTXNMSA-N
XLogP1.84
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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]dioxole-6-carbaldehyde 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-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
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]dioxole-6-carbaldehyde (CID 130418749) 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]dioxole-6-carbaldehyde.
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]dioxole-6-carbaldehyde?
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]dioxole-6-carbaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)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]dioxole-6-carbaldehyde?
The InChIKey is DBKBOYUZLWEMDR-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H13ClFN3O4/c1-14(2)22-9-7(4-20)21-13(10(9)23-14)19-3-6(16)8-11(15)17-5-18-12(8)19/h3-5,7,9-10,13H,1-2H3/t7-,9-,10-,13-/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]dioxole-6-carbaldehyde?
(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]dioxole-6-carbaldehyde has a molecular weight of 341.73 g/mol, XLogP of 1.84, 2 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]dioxole-6-carbaldehyde is sourced from PubChem (CID 130418749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).