(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol

C21H20Cl2FN3O4 — CID 122482669

IUPAC(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]([C@@](C)(O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C21H20Cl2FN3O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(23)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(24)8-10/h4-9,14-16,19,28H,1-3H3/t14-,15+,16-,19+,21-/m0/s1
InChIKeyPOAKWHCFSAEVPY-YWCZOLQUSA-N
MW468.31 g/mol
LogP4.20
Rot. Bonds3

About (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol

(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 122482669) has the molecular formula C21H20Cl2FN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID122482669
Molecular FormulaC21H20Cl2FN3O4
Molecular Weight468.31 g/mol
Exact Mass467.08
IUPAC Name(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]([C@@](C)(O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C21H20Cl2FN3O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(23)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(24)8-10/h4-9,14-16,19,28H,1-3H3/t14-,15+,16-,19+,21-/m0/s1
InChIKeyPOAKWHCFSAEVPY-YWCZOLQUSA-N
XLogP4.20
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol (CID 122482669) is (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H]([C@@](C)(O)c1ccc(Cl)c(F)c1)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is POAKWHCFSAEVPY-YWCZOLQUSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O4/c1-20(2)30-14-15(31-20)19(27-7-6-11-17(23)25-9-26-18(11)27)29-16(14)21(3,28)10-4-5-12(22)13(24)8-10/h4-9,14-16,19,28H,1-3H3/t14-,15+,16-,19+,21-/m0/s1.
What are the key properties of (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol?
(1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 468.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,4R,6S,6aR)-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]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 122482669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).