[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol

C22H29ClF2N4O5 — CID 145365192

IUPAC[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
SMILESCCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29ClF2N4O5/c1-4-31-20(30)13-5-7-22(24,25)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(23)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-,19-,20?/m1/s1
InChIKeyWPAGUJYPXUGVDJ-UUMXHZSTSA-N
MW502.95 g/mol
LogP2.96
Rot. Bonds6

About [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol

[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol (PubChem CID 145365192) has the molecular formula C22H29ClF2N4O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol.

Molecular Properties

Compound Name[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
PubChem CID145365192
Molecular FormulaC22H29ClF2N4O5
Molecular Weight502.95 g/mol
Exact Mass502.18
IUPAC Name[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
SMILESCCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29ClF2N4O5/c1-4-31-20(30)13-5-7-22(24,25)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(23)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-,19-,20?/m1/s1
InChIKeyWPAGUJYPXUGVDJ-UUMXHZSTSA-N
XLogP2.96
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The IUPAC name of [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol (CID 145365192) is [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol.
What is the SMILES notation for [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The canonical SMILES for [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol is CCOC(O)C1CCC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
The InChIKey is WPAGUJYPXUGVDJ-UUMXHZSTSA-N. The full InChI is InChI=1S/C22H29ClF2N4O5/c1-4-31-20(30)13-5-7-22(24,25)10-28(13)9-14-15-16(34-21(2,3)33-15)19(32-14)29-8-6-12-17(23)26-11-27-18(12)29/h6,8,11,13-16,19-20,30H,4-5,7,9-10H2,1-3H3/t13?,14-,15-,16-,19-,20?/m1/s1.
What are the key properties of [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol?
[1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol has a molecular weight of 502.95 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3aR,4R,6R,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]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol is sourced from PubChem (CID 145365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).