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

C20H16Cl2FN3O4 — CID 122497039

IUPAC[(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC1(C)OC2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@H]2O1
InChIInChI=1S/C20H16Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-11(21)12(23)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,14-16,19H,1-2H3/t14-,15-,16?,19-/m1/s1
InChIKeyOHAMIZLNSLEQMV-BWCXNJGASA-N
MW452.27 g/mol
LogP4.18
Rot. Bonds3

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

[(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone (PubChem CID 122497039) has the molecular formula C20H16Cl2FN3O4 and a molecular weight of 452.27 g/mol. Its IUPAC name is [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
PubChem CID122497039
Molecular FormulaC20H16Cl2FN3O4
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC Name[(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone
SMILESCC1(C)OC2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@H]2O1
InChIInChI=1S/C20H16Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-11(21)12(23)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,14-16,19H,1-2H3/t14-,15-,16?,19-/m1/s1
InChIKeyOHAMIZLNSLEQMV-BWCXNJGASA-N
XLogP4.18
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The IUPAC name of [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone (CID 122497039) is [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone.
What is the SMILES notation for [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The canonical SMILES for [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone is CC1(C)OC2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@H]2O1.
What is the InChIKey of [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
The InChIKey is OHAMIZLNSLEQMV-BWCXNJGASA-N. The full InChI is InChI=1S/C20H16Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-11(21)12(23)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,14-16,19H,1-2H3/t14-,15-,16?,19-/m1/s1.
What are the key properties of [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone?
[(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone has a molecular weight of 452.27 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 122497039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).