(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C20H22FN3O3 — CID 155883205

IUPAC(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1CC([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22FN3O3/c1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12/h3-8,10,15-18,25-27H,9H2,1-2H3/t15?,16-,17-,18+,20-/m1/s1
InChIKeyLFTKXPFBHKEMAM-XPHKQENOSA-N
MW371.41 g/mol
LogP2.07
Rot. Bonds3

About (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 155883205) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID155883205
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1ncnc2c1ccn2[C@@H]1CC([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22FN3O3/c1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12/h3-8,10,15-18,25-27H,9H2,1-2H3/t15?,16-,17-,18+,20-/m1/s1
InChIKeyLFTKXPFBHKEMAM-XPHKQENOSA-N
XLogP2.07
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 155883205) is (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1CC([C@](C)(O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is LFTKXPFBHKEMAM-XPHKQENOSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-11-14-7-8-24(19(14)23-10-22-11)16-9-15(17(25)18(16)26)20(2,27)12-3-5-13(21)6-4-12/h3-8,10,15-18,25-27H,9H2,1-2H3/t15?,16-,17-,18+,20-/m1/s1.
What are the key properties of (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 371.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 155883205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).